5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium

C32H32NS+ — CID 140830125

IUPAC5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc(-c2ccccc2C)[n+](C)cc1-c1cccc2c1sc1c(C3CCCCC3)cccc12
InChIInChI=1S/C32H32NS/c1-21-11-7-8-14-24(21)30-19-22(2)29(20-33(30)3)28-18-10-17-27-26-16-9-15-25(31(26)34-32(27)28)23-12-5-4-6-13-23/h7-11,14-20,23H,4-6,12-13H2,1-3H3/q+1
InChIKeyPCLRYQHKTHDRPP-UHFFFAOYSA-N
MW462.68 g/mol
LogP8.88
Rot. Bonds3

About 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium

5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140830125) has the molecular formula C32H32NS+ and a molecular weight of 462.68 g/mol. Its IUPAC name is 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140830125
Molecular FormulaC32H32NS+
Molecular Weight462.68 g/mol
Exact Mass462.22
IUPAC Name5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc(-c2ccccc2C)[n+](C)cc1-c1cccc2c1sc1c(C3CCCCC3)cccc12
InChIInChI=1S/C32H32NS/c1-21-11-7-8-14-24(21)30-19-22(2)29(20-33(30)3)28-18-10-17-27-26-16-9-15-25(31(26)34-32(27)28)23-12-5-4-6-13-23/h7-11,14-20,23H,4-6,12-13H2,1-3H3/q+1
InChIKeyPCLRYQHKTHDRPP-UHFFFAOYSA-N
XLogP8.88
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 140829946
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
5-(6-cyclohexylnaphthalen-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829940
5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830106
4-cyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466956
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830013
3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881300
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
4-(6-cyclohexylnaphthalen-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829936
4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404971
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

Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium (CID 140830125) is 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium is Cc1cc(-c2ccccc2C)[n+](C)cc1-c1cccc2c1sc1c(C3CCCCC3)cccc12.
What is the InChIKey of 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is PCLRYQHKTHDRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32NS/c1-21-11-7-8-14-24(21)30-19-22(2)29(20-33(30)3)28-18-10-17-27-26-16-9-15-25(31(26)34-32(27)28)23-12-5-4-6-13-23/h7-11,14-20,23H,4-6,12-13H2,1-3H3/q+1.
What are the key properties of 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 462.68 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140830125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).