5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium

C23H25FN+ — CID 123844364

IUPAC5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium
SMILESCc1ccc(C)c(-c2ccc3c(C4CCCC4)c(F)ccc3[n+]2C)c1
InChIInChI=1S/C23H25FN/c1-15-8-9-16(2)19(14-15)22-12-10-18-21(25(22)3)13-11-20(24)23(18)17-6-4-5-7-17/h8-14,17H,4-7H2,1-3H3/q+1
InChIKeyKPGFSMNXCLSTOX-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.74
Rot. Bonds2

About 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium

5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium (PubChem CID 123844364) has the molecular formula C23H25FN+ and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium.

Molecular Properties

Compound Name5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium
PubChem CID123844364
Molecular FormulaC23H25FN+
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium
SMILESCc1ccc(C)c(-c2ccc3c(C4CCCC4)c(F)ccc3[n+]2C)c1
InChIInChI=1S/C23H25FN/c1-15-8-9-16(2)19(14-15)22-12-10-18-21(25(22)3)13-11-20(24)23(18)17-6-4-5-7-17/h8-14,17H,4-7H2,1-3H3/q+1
InChIKeyKPGFSMNXCLSTOX-UHFFFAOYSA-N
XLogP5.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium?
The IUPAC name of 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium (CID 123844364) is 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium.
What is the SMILES notation for 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium?
The canonical SMILES for 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium is Cc1ccc(C)c(-c2ccc3c(C4CCCC4)c(F)ccc3[n+]2C)c1.
What is the InChIKey of 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium?
The InChIKey is KPGFSMNXCLSTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN/c1-15-8-9-16(2)19(14-15)22-12-10-18-21(25(22)3)13-11-20(24)23(18)17-6-4-5-7-17/h8-14,17H,4-7H2,1-3H3/q+1.
What are the key properties of 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium?
5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium has a molecular weight of 334.46 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium is sourced from PubChem (CID 123844364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).