1-(Morpholin-4-yl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/3)

CAS Number: 26988-01-2

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CC[C@@H]1[C@@H](C[C@H]2N(CC(CN3CCOCC3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: high Irritant: high

Formula

HCl.HCl.HCl.C36H53N3O6

Molecular Weight

623.832

Drug-likeness

3.6556

CAS

26988-01-2

InChI key

ASFLUPGQDLVPJI-GXBNLHEOSA-N

SMILES

CC[C@@H]1[C@@H](C[C@H]2N(CC(CN3CCOCC3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	26988-01-2
Molecule Name	1-(Morpholin-4-yl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/3)
Molecular Formula	HCl.HCl.HCl.C36H53N3O6
SMILES	CC[C@@H]1[C@@H](C[C@H]2N(CC(CN3CCOCC3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl.Cl
InChI	InChI=1S/C36H53N3O6.3ClH/c1-6-24-21-38-9-7-25-17-33(41-2)35(43-4)19-29(25)31(38)15-27(24)16-32-30-20-36(44-5)34(42-3)18-26(30)8-10-39(32)23-28(40)22-37-11-13-45-14-12-37;;;/h17-20,24,27-28,31-32,40H,6-16,21-23H2,1-5H3;3*1H/t24-,27+,28?,31+,32+;;;/m0.../s1
InChI Key	ASFLUPGQDLVPJI-GXBNLHEOSA-N
CanonicalSyTyLFy	9f1ca8d0590d2ed9
TotalMolweight	733.215
Molecular Weight	623.832
MonoisotopicMass	623.393437
CLogP	4.2638
CLogS	-3.065
H Acceptors	9
H Donors	1
TotalSurfaceArea	482.71
Relative PSA	0.15278
PolarSurfaceArea	76.1
Drug-likeness	3.6556
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.42222
Molecula Flexibility	0.37601
Molecular Complexity	0.97256
Fragments	4
Non HAtoms	45
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	5
Rotatable Bond	11
Rings Closures	6
Small Rings	6
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	33
Symmetricatoms	2
Amines	3
AlkylAmines	3
BasicNitrogens	3
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ