5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium

C30H36N+ — CID 159298690

IUPAC5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
SMILESCc1ccc2c(c1)-c1ccc(C)c(-c3cc(C)c(C4CCC(C)(C)CC4)c[n+]3C)c1C2
InChIInChI=1S/C30H36N/c1-19-7-9-23-17-26-24(25(23)15-19)10-8-20(2)29(26)28-16-21(3)27(18-31(28)6)22-11-13-30(4,5)14-12-22/h7-10,15-16,18,22H,11-14,17H2,1-6H3/q+1
InChIKeyKCLTVPJZQIBTPC-UHFFFAOYSA-N
MW410.63 g/mol
LogP7.36
Rot. Bonds2

About 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium

5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium (PubChem CID 159298690) has the molecular formula C30H36N+ and a molecular weight of 410.63 g/mol. Its IUPAC name is 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
PubChem CID159298690
Molecular FormulaC30H36N+
Molecular Weight410.63 g/mol
Exact Mass410.28
IUPAC Name5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
SMILESCc1ccc2c(c1)-c1ccc(C)c(-c3cc(C)c(C4CCC(C)(C)CC4)c[n+]3C)c1C2
InChIInChI=1S/C30H36N/c1-19-7-9-23-17-26-24(25(23)15-19)10-8-20(2)29(26)28-16-21(3)27(18-31(28)6)22-11-13-30(4,5)14-12-22/h7-10,15-16,18,22H,11-14,17H2,1-6H3/q+1
InChIKeyKCLTVPJZQIBTPC-UHFFFAOYSA-N
XLogP7.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium with MolForge

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Related Compounds

4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 158886886
5-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417
2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
CID 158397325
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
4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158245259
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
8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile
CID 163861621
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

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium?
The IUPAC name of 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium (CID 159298690) is 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium is Cc1ccc2c(c1)-c1ccc(C)c(-c3cc(C)c(C4CCC(C)(C)CC4)c[n+]3C)c1C2.
What is the InChIKey of 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium?
The InChIKey is KCLTVPJZQIBTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N/c1-19-7-9-23-17-26-24(25(23)15-19)10-8-20(2)29(26)28-16-21(3)27(18-31(28)6)22-11-13-30(4,5)14-12-22/h7-10,15-16,18,22H,11-14,17H2,1-6H3/q+1.
What are the key properties of 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium?
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium has a molecular weight of 410.63 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 159298690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).