2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate

C20H30NO3+ — CID 7078238

IUPAC2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C20H29NO3/c1-2-23-18-10-8-17(9-11-18)20(22)24-15-12-16-6-5-14-21-13-4-3-7-19(16)21/h8-11,16,19H,2-7,12-15H2,1H3/p+1/t16-,19-/m1/s1
InChIKeyLMVFSJKEPVNMKH-VQIMIIECSA-O
MW332.46 g/mol
LogP2.48
Rot. Bonds6

About 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate

2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate (PubChem CID 7078238) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate.

Molecular Properties

Compound Name2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
PubChem CID7078238
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C20H29NO3/c1-2-23-18-10-8-17(9-11-18)20(22)24-15-12-16-6-5-14-21-13-4-3-7-19(16)21/h8-11,16,19H,2-7,12-15H2,1H3/p+1/t16-,19-/m1/s1
InChIKeyLMVFSJKEPVNMKH-VQIMIIECSA-O
XLogP2.48
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

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
2-(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)ethyl 4-ethoxybenzoate
CID 3525438
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 6942190
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate
CID 11859141
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate
CID 11874110
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
N,N-dicyclohexyl-4-ethoxybenzamide
CID 4227580
[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67826028
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
The IUPAC name of 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate (CID 7078238) is 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate.
What is the SMILES notation for 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
The canonical SMILES for 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate is CCOc1ccc(C(=O)OCC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1.
What is the InChIKey of 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
The InChIKey is LMVFSJKEPVNMKH-VQIMIIECSA-O. The full InChI is InChI=1S/C20H29NO3/c1-2-23-18-10-8-17(9-11-18)20(22)24-15-12-16-6-5-14-21-13-4-3-7-19(16)21/h8-11,16,19H,2-7,12-15H2,1H3/p+1/t16-,19-/m1/s1.
What are the key properties of 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate?
2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate has a molecular weight of 332.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate is sourced from PubChem (CID 7078238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).