1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium

C16H16N2O — CID 68897536

IUPAC1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium
SMILESCCc1n(Cc2ccccc2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C16H16N2O/c1-2-16-17(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(16)19/h3-11H,2,12H2,1H3
InChIKeyLVFQCVKZNMHVIM-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.89
Rot. Bonds3

About 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium

1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium (PubChem CID 68897536) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium.

Molecular Properties

Compound Name1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium
PubChem CID68897536
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium
SMILESCCc1n(Cc2ccccc2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C16H16N2O/c1-2-16-17(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(16)19/h3-11H,2,12H2,1H3
InChIKeyLVFQCVKZNMHVIM-UHFFFAOYSA-N
XLogP2.89
TPSA31.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium?
The IUPAC name of 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium (CID 68897536) is 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium.
What is the SMILES notation for 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium?
The canonical SMILES for 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium is CCc1n(Cc2ccccc2)c2ccccc2[n+]1[O-].
What is the InChIKey of 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium?
The InChIKey is LVFQCVKZNMHVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-16-17(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(16)19/h3-11H,2,12H2,1H3.
What are the key properties of 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium?
1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium has a molecular weight of 252.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium is sourced from PubChem (CID 68897536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).