6,6',12'-Trimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7'-olate chloride--hydrogen chloride (1/1/1)

CAS Number: 29900-15-0

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C[N+](C)(CCc1c2)[C@@H](Cc(cc3)ccc3Oc3c([C@H](Cc(cc4)cc(O5)c4OC)[N+](C)(C)CC4)c4cc(OC)c3[O-])c1cc5c2OC.[Cl-].Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.Cl.C39H45N2O6

Molecular Weight

637.794

Drug-likeness

-0.9209

CAS

29900-15-0

InChI key

DMCGWNPMCTWAOP-YBZGWEFGSA-M

SMILES

C[N+](C)(CCc1c2)[C@@H](Cc(cc3)ccc3Oc3c([C@H](Cc(cc4)cc(O5)c4OC)[N+](C)(C)CC4)c4cc(OC)c3[O-])c1cc5c2OC.[Cl-].Cl

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	29900-15-0
Molecule Name	6,6',12'-Trimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7'-olate chloride--hydrogen chloride (1/1/1)
Molecular Formula	HCl.Cl.C39H45N2O6
SMILES	C[N+](C)(CCc1c2)[C@@H](Cc(cc3)ccc3Oc3c([C@H](Cc(cc4)cc(O5)c4OC)[N+](C)(C)CC4)c4cc(OC)c3[O-])c1cc5c2OC.[Cl-].Cl
InChI	InChI=1S/C39H45N2O6.2ClH/c1-40(2)16-14-26-21-33(44-6)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(45-7)38(39)42)15-17-41(3,4)31(37)19-25-10-13-32(43-5)34(20-25)47-35;;/h8-13,20-23,30-31H,14-19H2,1-7H3;2*1H/q+1;;/p-1/t30-,31-;;/m0../s1
InChI Key	DMCGWNPMCTWAOP-YBZGWEFGSA-M
CanonicalSyTyLFy	6f781d7760a3cc69
TotalMolweight	709.708
Molecular Weight	637.794
MonoisotopicMass	637.327763
CLogP	-1.5541
CLogS	-6.49
H Acceptors	8
TotalSurfaceArea	474.71
Relative PSA	0.10331
PolarSurfaceArea	69.21
Drug-likeness	-0.9209
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.34043
Molecula Flexibility	0.26276
Molecular Complexity	0.99515
Fragments	3
Non HAtoms	47
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	2
Rotatable Bond	3
Rings Closures	7
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	23
Symmetricatoms	4
Amines	2
AlkylAmines	2
StereoCon	this enantiomer

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ