4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C27H34N+ — CID 140802297

IUPAC4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(C3CCC(C)(C)CC3)c3ccccc3[n+]2C)c1
InChIInChI=1S/C27H34N/c1-18-15-19(2)20(3)23(16-18)26-17-24(21-11-13-27(4,5)14-12-21)22-9-7-8-10-25(22)28(26)6/h7-10,15-17,21H,11-14H2,1-6H3/q+1
InChIKeyFJGCIUOYHBUEEB-UHFFFAOYSA-N
MW372.58 g/mol
LogP6.94
Rot. Bonds2

About 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 140802297) has the molecular formula C27H34N+ and a molecular weight of 372.58 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID140802297
Molecular FormulaC27H34N+
Molecular Weight372.58 g/mol
Exact Mass372.27
IUPAC Name4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(C3CCC(C)(C)CC3)c3ccccc3[n+]2C)c1
InChIInChI=1S/C27H34N/c1-18-15-19(2)20(3)23(16-18)26-17-24(21-11-13-27(4,5)14-12-21)22-9-7-8-10-25(22)28(26)6/h7-10,15-17,21H,11-14H2,1-6H3/q+1
InChIKeyFJGCIUOYHBUEEB-UHFFFAOYSA-N
XLogP6.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium with MolForge

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Related Compounds

4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
4-cyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466956
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577
4-(4,4-dimethylcyclohexyl)-2-iodo-1-methylnaphthalene
CID 170245098
4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404970
5-cyclohexyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium;5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159814495
4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404971
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 140802297) is 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2cc(C3CCC(C)(C)CC3)c3ccccc3[n+]2C)c1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is FJGCIUOYHBUEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N/c1-18-15-19(2)20(3)23(16-18)26-17-24(21-11-13-27(4,5)14-12-21)22-9-7-8-10-25(22)28(26)6/h7-10,15-17,21H,11-14H2,1-6H3/q+1.
What are the key properties of 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 372.58 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 140802297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).