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
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
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100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
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100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
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100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
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