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

C21H32INO4 — CID 172885219

IUPAC2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 2,4-dimethoxybenzoate iodide
SMILESCOc1ccc(C(=O)OCC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)c(OC)c1.[I-]
InChIInChI=1S/C21H32NO4.HI/c1-22-12-5-4-8-19(22)16(7-6-13-22)11-14-26-21(23)18-10-9-17(24-2)15-20(18)25-3;/h9-10,15-16,19H,4-8,11-14H2,1-3H3;1H/q+1;/p-1/t16-,19+,22?;/m0./s1
InChIKeyFBHCBUUYIQGBLQ-NYITZVBZSA-M
MW489.39 g/mol
LogP0.66
Rot. Bonds6

About 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

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 (PubChem CID 172885219) has the molecular formula C21H32INO4 and a molecular weight of 489.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 2,4-dimethoxybenzoate iodide
PubChem CID172885219
Molecular FormulaC21H32INO4
Molecular Weight489.39 g/mol
Exact Mass489.14
IUPAC Name2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 2,4-dimethoxybenzoate iodide
SMILESCOc1ccc(C(=O)OCC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)c(OC)c1.[I-]
InChIInChI=1S/C21H32NO4.HI/c1-22-12-5-4-8-19(22)16(7-6-13-22)11-14-26-21(23)18-10-9-17(24-2)15-20(18)25-3;/h9-10,15-16,19H,4-8,11-14H2,1-3H3;1H/q+1;/p-1/t16-,19+,22?;/m0./s1
InChIKeyFBHCBUUYIQGBLQ-NYITZVBZSA-M
XLogP0.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 50.66
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)OCC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)c(OC)c1.[I-].
What is the InChIKey of 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?
The InChIKey is FBHCBUUYIQGBLQ-NYITZVBZSA-M. The full InChI is InChI=1S/C21H32NO4.HI/c1-22-12-5-4-8-19(22)16(7-6-13-22)11-14-26-21(23)18-10-9-17(24-2)15-20(18)25-3;/h9-10,15-16,19H,4-8,11-14H2,1-3H3;1H/q+1;/p-1/t16-,19+,22?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 489.39 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172885219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).