4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C25H30N+ — CID 166501264

IUPAC4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(C3CCCC3)c3cc(C)ccc3[n+]2C)c1
InChIInChI=1S/C25H30N/c1-16-10-11-24-23(13-16)22(20-8-6-7-9-20)15-25(26(24)5)21-14-17(2)12-18(3)19(21)4/h10-15,20H,6-9H2,1-5H3/q+1
InChIKeyFEFRUGJXYPGRSM-UHFFFAOYSA-N
MW344.52 g/mol
LogP6.22
Rot. Bonds2

About 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 166501264) has the molecular formula C25H30N+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID166501264
Molecular FormulaC25H30N+
Molecular Weight344.52 g/mol
Exact Mass344.24
IUPAC Name4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(C3CCCC3)c3cc(C)ccc3[n+]2C)c1
InChIInChI=1S/C25H30N/c1-16-10-11-24-23(13-16)22(20-8-6-7-9-20)15-25(26(24)5)21-14-17(2)12-18(3)19(21)4/h10-15,20H,6-9H2,1-5H3/q+1
InChIKeyFEFRUGJXYPGRSM-UHFFFAOYSA-N
XLogP6.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 56.22
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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Related Compounds

4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577
4-cyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466956
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
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium
CID 123844364
4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404970
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404971
5-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;5-cyclopentyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5,7-bis(2-methylpropyl)quinolin-1-ium;6-fluoro-1-methyl-5,7-bis(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159924826

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 166501264) is 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2cc(C3CCCC3)c3cc(C)ccc3[n+]2C)c1.
What is the InChIKey of 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is FEFRUGJXYPGRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N/c1-16-10-11-24-23(13-16)22(20-8-6-7-9-20)15-25(26(24)5)21-14-17(2)12-18(3)19(21)4/h10-15,20H,6-9H2,1-5H3/q+1.
What are the key properties of 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 344.52 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 166501264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).