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

C18H28NO3S+ — CID 90997856

IUPAC(1,4-dimethyl-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)CCC(C)C3CCCCC32)cc1
InChIInChI=1S/C18H28NO3S/c1-14-8-10-16(11-9-14)23(20,21)22-19(3)13-12-15(2)17-6-4-5-7-18(17)19/h8-11,15,17-18H,4-7,12-13H2,1-3H3/q+1
InChIKeyFZBPXPJGLIEJLD-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.66
Rot. Bonds3

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

(1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate (PubChem CID 90997856) has the molecular formula C18H28NO3S+ and a molecular weight of 338.49 g/mol. Its IUPAC name is (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate
PubChem CID90997856
Molecular FormulaC18H28NO3S+
Molecular Weight338.49 g/mol
Exact Mass338.18
IUPAC Name(1,4-dimethyl-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)CCC(C)C3CCCCC32)cc1
InChIInChI=1S/C18H28NO3S/c1-14-8-10-16(11-9-14)23(20,21)22-19(3)13-12-15(2)17-6-4-5-7-18(17)19/h8-11,15,17-18H,4-7,12-13H2,1-3H3/q+1
InChIKeyFZBPXPJGLIEJLD-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate
CID 87568143
(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
(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 57195040
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
(4-methylphenyl)sulfonyl sulfate
CID 23103740
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate (CID 90997856) is (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,4-dimethyl-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)CCC(C)C3CCCCC32)cc1.
What is the InChIKey of (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
The InChIKey is FZBPXPJGLIEJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO3S/c1-14-8-10-16(11-9-14)23(20,21)22-19(3)13-12-15(2)17-6-4-5-7-18(17)19/h8-11,15,17-18H,4-7,12-13H2,1-3H3/q+1.
What are the key properties of (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate?
(1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate has a molecular weight of 338.49 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 90997856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).