[(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide

C20H30INO4 — CID 52993524

IUPAC[(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide
SMILESCOc1ccc(C(=O)OC[C@@H]2CCC[N+]3(C)CCCCC23)c(OC)c1.[I-]
InChIInChI=1S/C20H30NO4.HI/c1-21-11-5-4-8-18(21)15(7-6-12-21)14-25-20(22)17-10-9-16(23-2)13-19(17)24-3;/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3;1H/q+1;/p-1/t15-,18?,21?;/m0./s1
InChIKeyOKFNBZAGQNWKJP-QLUJRRMDSA-M
MW475.37 g/mol
LogP0.27
Rot. Bonds5

About [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide

[(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide (PubChem CID 52993524) has the molecular formula C20H30INO4 and a molecular weight of 475.37 g/mol. Its IUPAC name is [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide.

Molecular Properties

Compound Name[(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide
PubChem CID52993524
Molecular FormulaC20H30INO4
Molecular Weight475.37 g/mol
Exact Mass475.12
IUPAC Name[(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide
SMILESCOc1ccc(C(=O)OC[C@@H]2CCC[N+]3(C)CCCCC23)c(OC)c1.[I-]
InChIInChI=1S/C20H30NO4.HI/c1-21-11-5-4-8-18(21)15(7-6-12-21)14-25-20(22)17-10-9-16(23-2)13-19(17)24-3;/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3;1H/q+1;/p-1/t15-,18?,21?;/m0./s1
InChIKeyOKFNBZAGQNWKJP-QLUJRRMDSA-M
XLogP0.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate
CID 6955567
2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 2,4-dimethoxybenzoate iodide
CID 172885219
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 933701
[(1R,5S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 1427381
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate
CID 6953497
[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-butoxy-3-methoxybenzoate
CID 6569904
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
CID 11860480
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate
CID 6953526
[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-oxochromene-3-carboxylate iodide
CID 44660245
2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
CID 7302096
2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
CID 1097027
[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate
CID 7078464

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide?
The IUPAC name of [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide (CID 52993524) is [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide.
What is the SMILES notation for [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide?
The canonical SMILES for [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide is COc1ccc(C(=O)OC[C@@H]2CCC[N+]3(C)CCCCC23)c(OC)c1.[I-].
What is the InChIKey of [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide?
The InChIKey is OKFNBZAGQNWKJP-QLUJRRMDSA-M. The full InChI is InChI=1S/C20H30NO4.HI/c1-21-11-5-4-8-18(21)15(7-6-12-21)14-25-20(22)17-10-9-16(23-2)13-19(17)24-3;/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3;1H/q+1;/p-1/t15-,18?,21?;/m0./s1.
What are the key properties of [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide?
[(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide has a molecular weight of 475.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide is sourced from PubChem (CID 52993524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).