4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium

C29H36N+ — CID 170404971

IUPAC4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
SMILESCc1ccccc1-c1cc(C2CCCCC2)c2ccc(C3CCCCC3)cc2[n+]1C
InChIInChI=1S/C29H36N/c1-21-11-9-10-16-25(21)29-20-27(23-14-7-4-8-15-23)26-18-17-24(19-28(26)30(29)2)22-12-5-3-6-13-22/h9-11,16-20,22-23H,3-8,12-15H2,1-2H3/q+1
InChIKeyZYLKWKXOLCNIAG-UHFFFAOYSA-N
MW398.61 g/mol
LogP7.74
Rot. Bonds3

About 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium

4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium (PubChem CID 170404971) has the molecular formula C29H36N+ and a molecular weight of 398.61 g/mol. Its IUPAC name is 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
PubChem CID170404971
Molecular FormulaC29H36N+
Molecular Weight398.61 g/mol
Exact Mass398.28
IUPAC Name4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
SMILESCc1ccccc1-c1cc(C2CCCCC2)c2ccc(C3CCCCC3)cc2[n+]1C
InChIInChI=1S/C29H36N/c1-21-11-9-10-16-25(21)29-20-27(23-14-7-4-8-15-23)26-18-17-24(19-28(26)30(29)2)22-12-5-3-6-13-22/h9-11,16-20,22-23H,3-8,12-15H2,1-2H3/q+1
InChIKeyZYLKWKXOLCNIAG-UHFFFAOYSA-N
XLogP7.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The IUPAC name of 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium (CID 170404971) is 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium.
What is the SMILES notation for 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The canonical SMILES for 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium is Cc1ccccc1-c1cc(C2CCCCC2)c2ccc(C3CCCCC3)cc2[n+]1C.
What is the InChIKey of 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The InChIKey is ZYLKWKXOLCNIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N/c1-21-11-9-10-16-25(21)29-20-27(23-14-7-4-8-15-23)26-18-17-24(19-28(26)30(29)2)22-12-5-3-6-13-22/h9-11,16-20,22-23H,3-8,12-15H2,1-2H3/q+1.
What are the key properties of 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium has a molecular weight of 398.61 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium is sourced from PubChem (CID 170404971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).