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

C21H32NO3+ — CID 6954663

IUPAC2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC[C@H]2CCC[N+]3(C)CCCC[C@@H]23)cc1
InChIInChI=1S/C21H32NO3/c1-3-24-19-11-9-18(10-12-19)21(23)25-16-13-17-7-6-15-22(2)14-5-4-8-20(17)22/h9-12,17,20H,3-8,13-16H2,1-2H3/q+1/t17-,20+,22?/m1/s1
InChIKeyJKGLLRLAYPIYPO-QIFHVCNWSA-N
MW346.49 g/mol
LogP4.04
Rot. Bonds6

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

2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate (PubChem CID 6954663) has the molecular formula C21H32NO3+ and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate.

Molecular Properties

Compound Name2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
PubChem CID6954663
Molecular FormulaC21H32NO3+
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC[C@H]2CCC[N+]3(C)CCCC[C@@H]23)cc1
InChIInChI=1S/C21H32NO3/c1-3-24-19-11-9-18(10-12-19)21(23)25-16-13-17-7-6-15-22(2)14-5-4-8-20(17)22/h9-12,17,20H,3-8,13-16H2,1-2H3/q+1/t17-,20+,22?/m1/s1
InChIKeyJKGLLRLAYPIYPO-QIFHVCNWSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
The IUPAC name of 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate (CID 6954663) is 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate.
What is the SMILES notation for 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
The canonical SMILES for 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate is CCOc1ccc(C(=O)OCC[C@H]2CCC[N+]3(C)CCCC[C@@H]23)cc1.
What is the InChIKey of 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
The InChIKey is JKGLLRLAYPIYPO-QIFHVCNWSA-N. The full InChI is InChI=1S/C21H32NO3/c1-3-24-19-11-9-18(10-12-19)21(23)25-16-13-17-7-6-15-22(2)14-5-4-8-20(17)22/h9-12,17,20H,3-8,13-16H2,1-2H3/q+1/t17-,20+,22?/m1/s1.
What are the key properties of 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate has a molecular weight of 346.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate is sourced from PubChem (CID 6954663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).