[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate

C16H22NO2+ — CID 11871585

IUPAC[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate
SMILESO=C(O[C@@H]1CC[NH2+][C@H]2CCCC[C@@H]21)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(12-6-2-1-3-7-12)19-15-10-11-17-14-9-5-4-8-13(14)15/h1-3,6-7,13-15,17H,4-5,8-11H2/p+1/t13-,14-,15+/m0/s1
InChIKeyMHURPUBOKOVYBH-SOUVJXGZSA-O
MW260.36 g/mol
LogP1.74
Rot. Bonds2

About [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate

[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate (PubChem CID 11871585) has the molecular formula C16H22NO2+ and a molecular weight of 260.36 g/mol. Its IUPAC name is [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate
PubChem CID11871585
Molecular FormulaC16H22NO2+
Molecular Weight260.36 g/mol
Exact Mass260.16
IUPAC Name[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate
SMILESO=C(O[C@@H]1CC[NH2+][C@H]2CCCC[C@@H]21)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(12-6-2-1-3-7-12)19-15-10-11-17-14-9-5-4-8-13(14)15/h1-3,6-7,13-15,17H,4-5,8-11H2/p+1/t13-,14-,15+/m0/s1
InChIKeyMHURPUBOKOVYBH-SOUVJXGZSA-O
XLogP1.74
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
CID 10027987
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate?
The IUPAC name of [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate (CID 11871585) is [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate.
What is the SMILES notation for [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate?
The canonical SMILES for [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate is O=C(O[C@@H]1CC[NH2+][C@H]2CCCC[C@@H]21)c1ccccc1.
What is the InChIKey of [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate?
The InChIKey is MHURPUBOKOVYBH-SOUVJXGZSA-O. The full InChI is InChI=1S/C16H21NO2/c18-16(12-6-2-1-3-7-12)19-15-10-11-17-14-9-5-4-8-13(14)15/h1-3,6-7,13-15,17H,4-5,8-11H2/p+1/t13-,14-,15+/m0/s1.
What are the key properties of [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate?
[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate has a molecular weight of 260.36 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate is sourced from PubChem (CID 11871585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).