1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole

C20H20N3+ — CID 164545217

IUPAC1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole
SMILESCN1c2ccccc2N(C)C1c1cc[n+](-c2ccccc2)cc1
InChIInChI=1S/C20H20N3/c1-21-18-10-6-7-11-19(18)22(2)20(21)16-12-14-23(15-13-16)17-8-4-3-5-9-17/h3-15,20H,1-2H3/q+1
InChIKeyVKWSITSLWPGGHX-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.55
Rot. Bonds2

About 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole

1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole (PubChem CID 164545217) has the molecular formula C20H20N3+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole.

Molecular Properties

Compound Name1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole
PubChem CID164545217
Molecular FormulaC20H20N3+
Molecular Weight302.40 g/mol
Exact Mass302.17
IUPAC Name1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole
SMILESCN1c2ccccc2N(C)C1c1cc[n+](-c2ccccc2)cc1
InChIInChI=1S/C20H20N3/c1-21-18-10-6-7-11-19(18)22(2)20(21)16-12-14-23(15-13-16)17-8-4-3-5-9-17/h3-15,20H,1-2H3/q+1
InChIKeyVKWSITSLWPGGHX-UHFFFAOYSA-N
XLogP3.55
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dimethyl-2H-benzimidazol-2-yl)phenol
CID 776564
1-phenyl-4-[(E)-2-[4-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
CID 102154920
1,3-dimethyl-2-pyridin-1-ium-3-yl-2H-benzimidazole
CID 5211206
1-phenylpyridin-1-ium hydroxide
CID 67296356
1,3-dimethyl-2-phenyl-2,4-dihydroquinazoline
CID 102219318
4-chloro-1-phenylpyridin-1-ium chloride
CID 67835768
(1,3-dimethyl-2H-benzimidazol-2-yl)-phenyldiazene
CID 71367798
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
1,2-dimethyl-6-phenylpyrrolo[2,3-c]pyridin-6-ium
CID 158638578
(2S)-2-(4-hydroxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 7106412
2-(4-fluorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121410
5-(1,3-dimethyl-2H-benzimidazol-2-yl)-2-methoxyphenol
CID 914373

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole?
The IUPAC name of 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole (CID 164545217) is 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole.
What is the SMILES notation for 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole?
The canonical SMILES for 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole is CN1c2ccccc2N(C)C1c1cc[n+](-c2ccccc2)cc1.
What is the InChIKey of 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole?
The InChIKey is VKWSITSLWPGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3/c1-21-18-10-6-7-11-19(18)22(2)20(21)16-12-14-23(15-13-16)17-8-4-3-5-9-17/h3-15,20H,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole?
1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole has a molecular weight of 302.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)-2H-benzimidazole is sourced from PubChem (CID 164545217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).