A1A4I

(S)-cis-N-methylcanadine

Created:	2024-09-03
Last modified:	2025-09-17

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Chemical Details
Formal Charge	1
Atom Count	50
Chiral Atom Count	2
Bond Count	54
Aromatic Bond Count	12

2D diagram of A1A4I

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Chemical Component Summary
Name	(S)-cis-N-methylcanadine
Synonyms	(7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₁ H₂₄ N O₄
Molecular Weight	354.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1c(OC)ccc2CC3c4cc5OCOc5cc4CC[N+]3(C)Cc12
SMILES	CACTVS	3.385	COc1ccc2C[CH]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC
SMILES	OpenEye OEToolkits	2.0.7	C[N+]12CCc3cc4c(cc3C1Cc5ccc(c(c5C2)OC)OC)OCO4
Canonical SMILES	CACTVS	3.385	COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N@@+]3(C)Cc2c1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc5ccc(c(c5C2)OC)OC)OCO4
InChI	InChI	1.06	InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1
InChIKey	InChI	1.06	IPABSWBNWMXCHM-JTSKRJEESA-N

Related Resource References

Resource Name	Reference
PubChem	5460122
ChEBI	CHEBI:50540

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