N-(6-Amino-1-{[6-(4-aminobutyl)-2,5,8,11-tetrahydroxy-9-(1-hydroxyethyl)-3-(2-methylpropyl)-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]imino}-1-hydroxyhexan-2-yl)-3,7-dimethyloctanimidic ac<NL>id--hydrogen chloride (1/2)
CAS Number: 85830-18-8
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CC(C)CCCC(C)CC(O)=N[C@@H](CCCCN)C(O)=N[C@@H]1C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](CC(C)C)/C(/O)=N/CCCC1.Cl.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.HCl.C38H72N8O7
Molecular Weight
753.039
Drug-likeness
-2.072
CAS
85830-18-8
InChI key
WVTAGOQWDAQDFI-JXXQEVIWSA-N
SMILES
CC(C)CCCC(C)CC(O)=N[C@@H](CCCCN)C(O)=N[C@@H]1C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](CC(C)C)/C(/O)=N/CCCC1.Cl.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: low
| Property | Value |
| CAS Number | 85830-18-8 |
| Molecule Name | N-(6-Amino-1-{[6-(4-aminobutyl)-2,5,8,11-tetrahydroxy-9-(1-hydroxyethyl)-3-(2-methylpropyl)-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]imino}-1-hydroxyhexan-2-yl)-3,7-dimethyloctanimidic ac<NL>id--hydrogen chloride (1/2) |
| Molecular Formula | HCl.HCl.C38H72N8O7 |
| SMILES | CC(C)CCCC(C)CC(O)=N[C@@H](CCCCN)C(O)=N[C@@H]1C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](CC(C)C)/C(/O)=N/CCCC1.Cl.Cl |
| InChI | InChI=1S/C38H72N8O7.2ClH/c1-24(2)14-13-15-26(5)23-32(48)42-28(16-7-10-19-39)35(50)43-30-18-9-12-21-41-34(49)31(22-25(3)4)45-36(51)29(17-8-11-20-40)44-38(53)33(27(6)47)46-37(30)52;;/h24-31,33,47H,7-23,39-40H2,1-6H3,(H,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45 |
| InChI Key | WVTAGOQWDAQDFI-JXXQEVIWSA-N |
| CanonicalSyTyLFy | a259b6c5aaaa8bbf |
| TotalMolweight | 825.961 |
| Molecular Weight | 753.039 |
| MonoisotopicMass | 752.552397 |
| CLogP | 2.4982 |
| CLogS | -5.485 |
| H Acceptors | 15 |
| H Donors | 9 |
| TotalSurfaceArea | 619.29 |
| Relative PSA | 0.3089 |
| PolarSurfaceArea | 267.81 |
| Drug-likeness | -2.072 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Shape Index | 0.45283 |
| Molecula Flexibility | 0.46426 |
| Molecular Complexity | 0.86049 |
| Fragments | 3 |
| Non HAtoms | 53 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| StereoCenters | 7 |
| Rotatable Bond | 20 |
| Rings Closures | 1 |
| Sp3Atoms | 41 |
| Symmetricatoms | 2 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |