6,6'-Dimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7',12'-bis(olate)--hydrogen iodide (1/2)

CAS Number: 76786-15-7

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C[N+](C)(CCc1c2)[C@@H](Cc(cc3)ccc3Oc3c([C@H](Cc(cc4)cc(O5)c4[O-])[N+](C)(C)CC4)c4cc(OC)c3[O-])c1cc5c2OC.I.I

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HI.HI.C38H42N2O6

Molecular Weight

622.759

Drug-likeness

-0.9209

CAS

76786-15-7

InChI key

WNJHNIGSHPXNCJ-ARDORAJISA-N

SMILES

C[N+](C)(CCc1c2)[C@@H](Cc(cc3)ccc3Oc3c([C@H](Cc(cc4)cc(O5)c4[O-])[N+](C)(C)CC4)c4cc(OC)c3[O-])c1cc5c2OC.I.I

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	76786-15-7
Molecule Name	6,6'-Dimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7',12'-bis(olate)--hydrogen iodide (1/2)
Molecular Formula	HI.HI.C38H42N2O6
SMILES	C[N+](C)(CCc1c2)[C@@H](Cc(cc3)ccc3Oc3c([C@H](Cc(cc4)cc(O5)c4[O-])[N+](C)(C)CC4)c4cc(OC)c3[O-])c1cc5c2OC.I.I
InChI	InChI=1S/C38H42N2O6.2HI/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34;;/h7-12,19-22,29-30H,13-18H2,1-6H3;2*1H/t29-,30-;;/m0../s1
InChI Key	WNJHNIGSHPXNCJ-ARDORAJISA-N
CanonicalSyTyLFy	110338c85777d68d
TotalMolweight	878.575
Molecular Weight	622.759
MonoisotopicMass	622.304288
CLogP	-3.4078
CLogS	-6.176
H Acceptors	8
TotalSurfaceArea	459.98
Relative PSA	0.11592
PolarSurfaceArea	83.04
Drug-likeness	-0.9209
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.34783
Molecula Flexibility	0.26346
Molecular Complexity	0.99542
Fragments	3
Non HAtoms	46
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	2
Rotatable Bond	2
Rings Closures	7
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	22
Symmetricatoms	4
Amines	2
AlkylAmines	2
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
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100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
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100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
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1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
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100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
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