5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C37H40NS+ — CID 140830106

IUPAC5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc3c(c2)sc2cc(C4CCCCC4)ccc23)c(C2CCCCC2)c[n+]1C
InChIInChI=1S/C37H40NS/c1-25-11-9-10-16-30(25)35-23-33(34(24-38(35)2)27-14-7-4-8-15-27)29-18-20-32-31-19-17-28(26-12-5-3-6-13-26)21-36(31)39-37(32)22-29/h9-11,16-24,26-27H,3-8,12-15H2,1-2H3/q+1
InChIKeyMABAVJRDBDLDDM-UHFFFAOYSA-N
MW530.80 g/mol
LogP10.62
Rot. Bonds4

About 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140830106) has the molecular formula C37H40NS+ and a molecular weight of 530.80 g/mol. Its IUPAC name is 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140830106
Molecular FormulaC37H40NS+
Molecular Weight530.80 g/mol
Exact Mass530.29
IUPAC Name5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc3c(c2)sc2cc(C4CCCCC4)ccc23)c(C2CCCCC2)c[n+]1C
InChIInChI=1S/C37H40NS/c1-25-11-9-10-16-30(25)35-23-33(34(24-38(35)2)27-14-7-4-8-15-27)29-18-20-32-31-19-17-28(26-12-5-3-6-13-26)21-36(31)39-37(32)22-29/h9-11,16-24,26-27H,3-8,12-15H2,1-2H3/q+1
InChIKeyMABAVJRDBDLDDM-UHFFFAOYSA-N
XLogP10.62
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830013
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830105
4-(6-cyclohexylnaphthalen-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829936
5-(6-cyclohexylnaphthalen-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829940
4-(6-tert-butylnaphthalen-2-yl)-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-4-(6-cyclopentylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-1-methyl-2-(2-methylphenyl)-4-(6-propan-2-ylnaphthalen-2-yl)pyridin-1-ium
CID 160761365
4-[6-(4-cyclohexylphenyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830081
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404971
4-[6-(4-cyclopentylcyclohexyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830022
4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404970
5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830125

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140830106) is 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc3c(c2)sc2cc(C4CCCCC4)ccc23)c(C2CCCCC2)c[n+]1C.
What is the InChIKey of 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is MABAVJRDBDLDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40NS/c1-25-11-9-10-16-30(25)35-23-33(34(24-38(35)2)27-14-7-4-8-15-27)29-18-20-32-31-19-17-28(26-12-5-3-6-13-26)21-36(31)39-37(32)22-29/h9-11,16-24,26-27H,3-8,12-15H2,1-2H3/q+1.
What are the key properties of 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 530.80 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140830106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).