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

C18H25ClNO2+ — CID 6953526

IUPAC[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H25ClNO2/c1-20-11-3-2-6-17(20)15(5-4-12-20)13-22-18(21)14-7-9-16(19)10-8-14/h7-10,15,17H,2-6,11-13H2,1H3/q+1/t15-,17+,20?/m0/s1
InChIKeyUHLGCXYOJPRRIZ-DAPIJDQBSA-N
MW322.86 g/mol
LogP3.91
Rot. Bonds3

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

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate (PubChem CID 6953526) has the molecular formula C18H25ClNO2+ and a molecular weight of 322.86 g/mol. Its IUPAC name is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate
PubChem CID6953526
Molecular FormulaC18H25ClNO2+
Molecular Weight322.86 g/mol
Exact Mass322.16
IUPAC Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H25ClNO2/c1-20-11-3-2-6-17(20)15(5-4-12-20)13-22-18(21)14-7-9-16(19)10-8-14/h7-10,15,17H,2-6,11-13H2,1H3/q+1/t15-,17+,20?/m0/s1
InChIKeyUHLGCXYOJPRRIZ-DAPIJDQBSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate with MolForge

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Related Compounds

[(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 1,3-benzodioxole-5-carboxylate
CID 6955048
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 124766486
[(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,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate
CID 129425961
[(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 2-(2,4-dichlorophenoxy)acetate
CID 6985663
[(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 4-butoxy-3-methoxybenzoate
CID 7075805
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate
CID 129425935
[(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,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate (CID 6953526) is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate is C[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc(Cl)cc1)CCC2.
What is the InChIKey of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate?
The InChIKey is UHLGCXYOJPRRIZ-DAPIJDQBSA-N. The full InChI is InChI=1S/C18H25ClNO2/c1-20-11-3-2-6-17(20)15(5-4-12-20)13-22-18(21)14-7-9-16(19)10-8-14/h7-10,15,17H,2-6,11-13H2,1H3/q+1/t15-,17+,20?/m0/s1.
What are the key properties of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate?
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate has a molecular weight of 322.86 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 6953526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).