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
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
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 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |