2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide

C16H17N4O+ — CID 11222161

IUPAC2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
SMILESNNC(=O)Cn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C16H16N4O/c17-18-16(21)11-20-12-19(10-13-6-2-1-3-7-13)14-8-4-5-9-15(14)20/h1-9,12H,10-11,17H2/p+1
InChIKeyUZQRLHWLJUVWQZ-UHFFFAOYSA-O
MW281.34 g/mol
LogP0.97
Rot. Bonds4

About 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide

2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide (PubChem CID 11222161) has the molecular formula C16H17N4O+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide.

Molecular Properties

Compound Name2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
PubChem CID11222161
Molecular FormulaC16H17N4O+
Molecular Weight281.34 g/mol
Exact Mass281.14
IUPAC Name2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
SMILESNNC(=O)Cn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C16H16N4O/c17-18-16(21)11-20-12-19(10-13-6-2-1-3-7-13)14-8-4-5-9-15(14)20/h1-9,12H,10-11,17H2/p+1
InChIKeyUZQRLHWLJUVWQZ-UHFFFAOYSA-O
XLogP0.97
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide iodide
CID 51058460
2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide
CID 45053817
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
methyl (2S)-3-hydroxy-2-[[2-[3-[2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetyl]amino]propanoate
CID 71508250
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
CID 5139962
1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
CID 10432878
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium
CID 89148638
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide?
The IUPAC name of 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide (CID 11222161) is 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide.
What is the SMILES notation for 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide?
The canonical SMILES for 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide is NNC(=O)Cn1c[n+](Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide?
The InChIKey is UZQRLHWLJUVWQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O/c17-18-16(21)11-20-12-19(10-13-6-2-1-3-7-13)14-8-4-5-9-15(14)20/h1-9,12H,10-11,17H2/p+1.
What are the key properties of 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide?
2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide has a molecular weight of 281.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide is sourced from PubChem (CID 11222161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).