5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride

C15H19ClN4O — CID 137178581

IUPAC5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride
SMILESCn1c(C2=C(O)C(C)(C)N=C2N)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C15H18N4O.ClH/c1-15(2)12(20)11(13(16)17-15)14-18(3)9-7-5-6-8-10(9)19(14)4;/h5-8H,1-4H3,(H2,16,17);1H
InChIKeyAXMLNQBXVFQMQW-UHFFFAOYSA-N
MW306.80 g/mol
LogP-1.57
Rot. Bonds1

About 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride

5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride (PubChem CID 137178581) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride.

Molecular Properties

Compound Name5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride
PubChem CID137178581
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride
SMILESCn1c(C2=C(O)C(C)(C)N=C2N)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C15H18N4O.ClH/c1-15(2)12(20)11(13(16)17-15)14-18(3)9-7-5-6-8-10(9)19(14)4;/h5-8H,1-4H3,(H2,16,17);1H
InChIKeyAXMLNQBXVFQMQW-UHFFFAOYSA-N
XLogP-1.57
TPSA67.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride
CID 137178589
4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135512169
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium
CID 755174
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol
CID 137178588
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328
(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135568364
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
1,3-dimethyl-2-(3-methylthiophen-2-yl)benzimidazol-3-ium iodide
CID 10666827

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride?
The IUPAC name of 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride (CID 137178581) is 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride.
What is the SMILES notation for 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride?
The canonical SMILES for 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride is Cn1c(C2=C(O)C(C)(C)N=C2N)[n+](C)c2ccccc21.[Cl-].
What is the InChIKey of 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride?
The InChIKey is AXMLNQBXVFQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.ClH/c1-15(2)12(20)11(13(16)17-15)14-18(3)9-7-5-6-8-10(9)19(14)4;/h5-8H,1-4H3,(H2,16,17);1H.
What are the key properties of 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride?
5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride has a molecular weight of 306.80 g/mol, XLogP of -1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride is sourced from PubChem (CID 137178581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).