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

C18H26NO3+ — CID 129425961

IUPAC[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate
SMILESC[N@+]12CCCC[C@@H]1[C@@H](COC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C18H25NO3/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-22-18(21)15-8-2-3-10-17(15)20/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/p+1/t14-,16-,19-/m1/s1
InChIKeyZOEVRBRMARFYMK-IDHHARJASA-O
MW304.41 g/mol
LogP2.96
Rot. Bonds3

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

[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate (PubChem CID 129425961) has the molecular formula C18H26NO3+ and a molecular weight of 304.41 g/mol. Its IUPAC name is [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate
PubChem CID129425961
Molecular FormulaC18H26NO3+
Molecular Weight304.41 g/mol
Exact Mass304.19
IUPAC Name[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate
SMILESC[N@+]12CCCC[C@@H]1[C@@H](COC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C18H25NO3/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-22-18(21)15-8-2-3-10-17(15)20/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/p+1/t14-,16-,19-/m1/s1
InChIKeyZOEVRBRMARFYMK-IDHHARJASA-O
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(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 2,4,5-trimethylbenzoate
CID 6953497
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate
CID 129425935
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate
CID 6953526
[(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
[(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
[(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
[(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
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
CID 124871568
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide
CID 44659456
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate?
The IUPAC name of [(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) is [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate.
What is the SMILES notation for [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate?
The canonical SMILES for [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate is C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)c1ccccc1O)CCC2.
What is the InChIKey of [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate?
The InChIKey is ZOEVRBRMARFYMK-IDHHARJASA-O. The full InChI is InChI=1S/C18H25NO3/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-22-18(21)15-8-2-3-10-17(15)20/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/p+1/t14-,16-,19-/m1/s1.
What are the key properties of [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate?
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate has a molecular weight of 304.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate is sourced from PubChem (CID 129425961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).