1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium

C26H30NO+ — CID 158045021

IUPAC1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium
SMILESCc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C4(C)C)c2)cc1
InChIInChI=1S/C26H30NO/c1-17-8-11-19(12-9-17)20-14-15-27(7)22(16-20)23-18(2)10-13-21-24(23)28-26(5,6)25(21,3)4/h8-16H,1-7H3/q+1
InChIKeyNOVMPKIZYLJDKO-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.91
Rot. Bonds2

About 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium

1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium (PubChem CID 158045021) has the molecular formula C26H30NO+ and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium
PubChem CID158045021
Molecular FormulaC26H30NO+
Molecular Weight372.53 g/mol
Exact Mass372.23
IUPAC Name1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium
SMILESCc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C4(C)C)c2)cc1
InChIInChI=1S/C26H30NO/c1-17-8-11-19(12-9-17)20-14-15-27(7)22(16-20)23-18(2)10-13-21-24(23)28-26(5,6)25(21,3)4/h8-16H,1-7H3/q+1
InChIKeyNOVMPKIZYLJDKO-UHFFFAOYSA-N
XLogP5.91
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 158869155
CID 140869155
CID 140869155
8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140869192
CID 162140769
CID 162140769
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123785520
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium (CID 158045021) is 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium is Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C4(C)C)c2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium?
The InChIKey is NOVMPKIZYLJDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO/c1-17-8-11-19(12-9-17)20-14-15-27(7)22(16-20)23-18(2)10-13-21-24(23)28-26(5,6)25(21,3)4/h8-16H,1-7H3/q+1.
What are the key properties of 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium?
1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium has a molecular weight of 372.53 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium is sourced from PubChem (CID 158045021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).