4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium

C29H34N+ — CID 160606641

IUPAC4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2Cc2ccccc2-3)cc1C1CCC(C)(C)CC1
InChIInChI=1S/C29H34N/c1-19-10-11-24-23-9-7-6-8-22(23)16-26(24)28(19)27-17-25(20(2)18-30(27)5)21-12-14-29(3,4)15-13-21/h6-11,17-18,21H,12-16H2,1-5H3/q+1
InChIKeyUBBCQMIYBDWZOK-UHFFFAOYSA-N
MW396.60 g/mol
LogP7.05
Rot. Bonds2

About 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium

4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium (PubChem CID 160606641) has the molecular formula C29H34N+ and a molecular weight of 396.60 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
PubChem CID160606641
Molecular FormulaC29H34N+
Molecular Weight396.60 g/mol
Exact Mass396.27
IUPAC Name4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2Cc2ccccc2-3)cc1C1CCC(C)(C)CC1
InChIInChI=1S/C29H34N/c1-19-10-11-24-23-9-7-6-8-22(23)16-26(24)28(19)27-17-25(20(2)18-30(27)5)21-12-14-29(3,4)15-13-21/h6-11,17-18,21H,12-16H2,1-5H3/q+1
InChIKeyUBBCQMIYBDWZOK-UHFFFAOYSA-N
XLogP7.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium with MolForge

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Related Compounds

4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,5-dimethylpyridin-1-ium;4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;2-(2,4-dimethyl-9H-fluoren-1-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium;4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 162246194
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160507770
2-(4-cyclohexyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(5-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(6-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(7-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 159841272
5-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417
1,4,5-trimethyl-2-(1-methyl-9H-fluoren-2-yl)pyridin-1-ium
CID 162171780
ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161214626
2-(2,8-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methyl-9H-fluoren-1-yl)-5-phenylpyridin-1-ium;5-methyl-4-(2-methyl-9H-fluoren-1-yl)-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;1,4,5-trimethyl-2-(2,4,6-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160962993
2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
CID 158111506
1,4,5-trimethyl-2-(2,4,5-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158506639

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium (CID 160606641) is 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium is Cc1c[n+](C)c(-c2c(C)ccc3c2Cc2ccccc2-3)cc1C1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
The InChIKey is UBBCQMIYBDWZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N/c1-19-10-11-24-23-9-7-6-8-22(23)16-26(24)28(19)27-17-25(20(2)18-30(27)5)21-12-14-29(3,4)15-13-21/h6-11,17-18,21H,12-16H2,1-5H3/q+1.
What are the key properties of 4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium has a molecular weight of 396.60 g/mol, XLogP of 7.05, 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)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium is sourced from PubChem (CID 160606641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).