2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid

C16H15N2O2+ — CID 3288666

IUPAC2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid
SMILESO=C(O)C[n+]1c(Cc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C16H14N2O2/c19-16(20)11-18-14-9-5-4-8-13(14)17-15(18)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p+1
InChIKeyYGQSPVGSEYRMNB-UHFFFAOYSA-O
MW267.31 g/mol
LogP2.13
Rot. Bonds4

About 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid

2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid (PubChem CID 3288666) has the molecular formula C16H15N2O2+ and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid
PubChem CID3288666
Molecular FormulaC16H15N2O2+
Molecular Weight267.31 g/mol
Exact Mass267.11
IUPAC Name2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid
SMILESO=C(O)C[n+]1c(Cc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C16H14N2O2/c19-16(20)11-18-14-9-5-4-8-13(14)17-15(18)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p+1
InChIKeyYGQSPVGSEYRMNB-UHFFFAOYSA-O
XLogP2.13
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid
CID 3288663
2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
CID 5072325
2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
CID 44654766
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid
CID 2382922
N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide
CID 3714979
2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate
CID 2246998
3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium
CID 5084583
3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4743690
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
2-(2-methyl-3H-benzimidazol-1-ium-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 4245884

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid (CID 3288666) is 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid is O=C(O)C[n+]1c(Cc2ccccc2)[nH]c2ccccc21.
What is the InChIKey of 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid?
The InChIKey is YGQSPVGSEYRMNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2O2/c19-16(20)11-18-14-9-5-4-8-13(14)17-15(18)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p+1.
What are the key properties of 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid?
2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid has a molecular weight of 267.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid is sourced from PubChem (CID 3288666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).