4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol

C19H19N4O+ — CID 135512169

IUPAC4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2n(C)c3ccccc3[n+]2C)=C(O)CN1c1ccccc1
InChIInChI=1S/C19H18N4O/c1-21-14-10-6-7-11-15(14)22(2)19(21)17-16(24)12-23(18(17)20)13-8-4-3-5-9-13/h3-11,20H,12H2,1-2H3/p+1/b20-18-
InChIKeyUSCYVTFLFANWBL-ZZEZOPTASA-O
MW319.39 g/mol
LogP2.77
Rot. Bonds2

About 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol

4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol (PubChem CID 135512169) has the molecular formula C19H19N4O+ and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
PubChem CID135512169
Molecular FormulaC19H19N4O+
Molecular Weight319.39 g/mol
Exact Mass319.16
IUPAC Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2n(C)c3ccccc3[n+]2C)=C(O)CN1c1ccccc1
InChIInChI=1S/C19H18N4O/c1-21-14-10-6-7-11-15(14)22(2)19(21)17-16(24)12-23(18(17)20)13-8-4-3-5-9-13/h3-11,20H,12H2,1-2H3/p+1/b20-18-
InChIKeyUSCYVTFLFANWBL-ZZEZOPTASA-O
XLogP2.77
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-1-(3-methylphenyl)-4-phenyl-2H-pyrrol-3-ol
CID 135399999
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135653617
5-imino-1-(3-methoxyphenyl)-4-phenyl-2H-pyrrol-3-ol
CID 135512441
5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride
CID 137178581
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 135529586
(2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid
CID 135721563
1-(2,4-difluorophenyl)-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724012
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136724179
4-(1-ethylbenzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136723751
3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)benzenesulfonamide
CID 135521631
(4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one
CID 153375311
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol (CID 135512169) is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol is [H]/N=C1/C(c2n(C)c3ccccc3[n+]2C)=C(O)CN1c1ccccc1.
What is the InChIKey of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol?
The InChIKey is USCYVTFLFANWBL-ZZEZOPTASA-O. The full InChI is InChI=1S/C19H18N4O/c1-21-14-10-6-7-11-15(14)22(2)19(21)17-16(24)12-23(18(17)20)13-8-4-3-5-9-13/h3-11,20H,12H2,1-2H3/p+1/b20-18-.
What are the key properties of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol?
4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol has a molecular weight of 319.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol is sourced from PubChem (CID 135512169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).