4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C23H23N4+ — CID 12605819

IUPAC4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc(-c3nc4ccccc4[nH]3)cc[n+]2C)cc1
InChIInChI=1S/C23H22N4/c1-26(2)19-11-8-17(9-12-19)10-13-20-16-18(14-15-27(20)3)23-24-21-6-4-5-7-22(21)25-23/h4-16H,1-3H3/p+1/b13-10+
InChIKeyRZGSQPJVBDHTAA-JLHYYAGUSA-O
MW355.47 g/mol
LogP4.29
Rot. Bonds4

About 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 12605819) has the molecular formula C23H23N4+ and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID12605819
Molecular FormulaC23H23N4+
Molecular Weight355.47 g/mol
Exact Mass355.19
IUPAC Name4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc(-c3nc4ccccc4[nH]3)cc[n+]2C)cc1
InChIInChI=1S/C23H22N4/c1-26(2)19-11-8-17(9-12-19)10-13-20-16-18(14-15-27(20)3)23-24-21-6-4-5-7-22(21)25-23/h4-16H,1-3H3/p+1/b13-10+
InChIKeyRZGSQPJVBDHTAA-JLHYYAGUSA-O
XLogP4.29
TPSA35.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 12605843
4-(1H-benzimidazol-2-yl)-N,N-dimethylaniline;ethane
CID 90927480
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246
3-[2-[4-(dimethylamino)phenyl]ethenyl]-1H-quinoxalin-2-one
CID 91083494
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline
CID 122228564
4-(1H-benzimidazol-2-yl)-3-chloro-N,N-dimethylaniline
CID 168555503
4-[2-[6-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]ethenyl]-N,N-dimethylaniline
CID 77336502
2-[3-[2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-1H-benzimidazole
CID 154048615
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-3-yl)ethenyl]aniline
CID 122228565
4-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)-N-methylaniline
CID 168555273
3-(1H-benzimidazol-2-yl)-N,N-dimethylbenzamide
CID 168555256
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 12605819) is 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cc(-c3nc4ccccc4[nH]3)cc[n+]2C)cc1.
What is the InChIKey of 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is RZGSQPJVBDHTAA-JLHYYAGUSA-O. The full InChI is InChI=1S/C23H22N4/c1-26(2)19-11-8-17(9-12-19)10-13-20-16-18(14-15-27(20)3)23-24-21-6-4-5-7-22(21)25-23/h4-16H,1-3H3/p+1/b13-10+.
What are the key properties of 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 355.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(1H-benzimidazol-2-yl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 12605819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).