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
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	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
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ