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

C25H30N+ — CID 123592244

IUPAC5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3c(C4CCCCC4)cccc3[n+]2C)c1
InChIInChI=1S/C25H30N/c1-17-15-18(2)19(3)23(16-17)25-14-13-22-21(20-9-6-5-7-10-20)11-8-12-24(22)26(25)4/h8,11-16,20H,5-7,9-10H2,1-4H3/q+1
InChIKeyHFAONEUTJINKJU-UHFFFAOYSA-N
MW344.52 g/mol
LogP6.30
Rot. Bonds2

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

5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 123592244) has the molecular formula C25H30N+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID123592244
Molecular FormulaC25H30N+
Molecular Weight344.52 g/mol
Exact Mass344.24
IUPAC Name5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3c(C4CCCCC4)cccc3[n+]2C)c1
InChIInChI=1S/C25H30N/c1-17-15-18(2)19(3)23(16-17)25-14-13-22-21(20-9-6-5-7-10-20)11-8-12-24(22)26(25)4/h8,11-16,20H,5-7,9-10H2,1-4H3/q+1
InChIKeyHFAONEUTJINKJU-UHFFFAOYSA-N
XLogP6.30
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 ≤ 56.30
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-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 123592244) is 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2ccc3c(C4CCCCC4)cccc3[n+]2C)c1.
What is the InChIKey of 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is HFAONEUTJINKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N/c1-17-15-18(2)19(3)23(16-17)25-14-13-22-21(20-9-6-5-7-10-20)11-8-12-24(22)26(25)4/h8,11-16,20H,5-7,9-10H2,1-4H3/q+1.
What are the key properties of 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 344.52 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 123592244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).