3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid

C19H20N2O4 — CID 88757042

IUPAC3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[N+]1([O-])C(=O)N(CCCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N2O4/c22-18(23)12-14-21(25)17-11-5-4-10-16(17)20(19(21)24)13-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,22,23)
InChIKeyKEBDHHBZVHFPGD-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.54
Rot. Bonds7

About 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid

3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid (PubChem CID 88757042) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid
PubChem CID88757042
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[N+]1([O-])C(=O)N(CCCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N2O4/c22-18(23)12-14-21(25)17-11-5-4-10-16(17)20(19(21)24)13-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,22,23)
InChIKeyKEBDHHBZVHFPGD-UHFFFAOYSA-N
XLogP3.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid (CID 88757042) is 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid is O=C(O)CC[N+]1([O-])C(=O)N(CCCc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid?
The InChIKey is KEBDHHBZVHFPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-18(23)12-14-21(25)17-11-5-4-10-16(17)20(19(21)24)13-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,22,23).
What are the key properties of 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid?
3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 88757042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).