(4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate

C23H29ClNO3S+ — CID 91026776

IUPAC(4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(C)C(c3ccccc3)CC(Cl)C3CCCCC32)cc1
InChIInChI=1S/C23H29ClNO3S/c1-17-12-14-19(15-13-17)29(26,27)28-25(2)22-11-7-6-10-20(22)21(24)16-23(25)18-8-4-3-5-9-18/h3-5,8-9,12-15,20-23H,6-7,10-11,16H2,1-2H3/q+1
InChIKeyZBONPWJUSIAQMD-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.37
Rot. Bonds4

About (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate

(4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate (PubChem CID 91026776) has the molecular formula C23H29ClNO3S+ and a molecular weight of 435.01 g/mol. Its IUPAC name is (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate
PubChem CID91026776
Molecular FormulaC23H29ClNO3S+
Molecular Weight435.01 g/mol
Exact Mass434.16
IUPAC Name(4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(C)C(c3ccccc3)CC(Cl)C3CCCCC32)cc1
InChIInChI=1S/C23H29ClNO3S/c1-17-12-14-19(15-13-17)29(26,27)28-25(2)22-11-7-6-10-20(22)21(24)16-23(25)18-8-4-3-5-9-18/h3-5,8-9,12-15,20-23H,6-7,10-11,16H2,1-2H3/q+1
InChIKeyZBONPWJUSIAQMD-UHFFFAOYSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 90997856
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
CID 172832432
CID 172832432
[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate
CID 59622404
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate
CID 87568143
diphenylalumanyl 4-methylbenzenesulfonate
CID 139725088
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 57195040

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate (CID 91026776) is (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[N+]2(C)C(c3ccccc3)CC(Cl)C3CCCCC32)cc1.
What is the InChIKey of (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
The InChIKey is ZBONPWJUSIAQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClNO3S/c1-17-12-14-19(15-13-17)29(26,27)28-25(2)22-11-7-6-10-20(22)21(24)16-23(25)18-8-4-3-5-9-18/h3-5,8-9,12-15,20-23H,6-7,10-11,16H2,1-2H3/q+1.
What are the key properties of (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
(4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate has a molecular weight of 435.01 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methyl-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 91026776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).