5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine

C20H15N4O+ — CID 153279876

IUPAC5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4[nH]c[n+](-c5ccccc5)c4c3)ccc2o1
InChIInChI=1S/C20H14N4O/c21-20-23-17-10-13(7-9-19(17)25-20)14-6-8-16-18(11-14)24(12-22-16)15-4-2-1-3-5-15/h1-12H,(H2,21,23)/p+1
InChIKeyHMXBBUVBUHSMTJ-UHFFFAOYSA-O
MW327.37 g/mol
LogP3.84
Rot. Bonds2

About 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine

5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine (PubChem CID 153279876) has the molecular formula C20H15N4O+ and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine
PubChem CID153279876
Molecular FormulaC20H15N4O+
Molecular Weight327.37 g/mol
Exact Mass327.12
IUPAC Name5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4[nH]c[n+](-c5ccccc5)c4c3)ccc2o1
InChIInChI=1S/C20H14N4O/c21-20-23-17-10-13(7-9-19(17)25-20)14-6-8-16-18(11-14)24(12-22-16)15-4-2-1-3-5-15/h1-12H,(H2,21,23)/p+1
InChIKeyHMXBBUVBUHSMTJ-UHFFFAOYSA-O
XLogP3.84
TPSA71.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine (CID 153279876) is 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3ccc4[nH]c[n+](-c5ccccc5)c4c3)ccc2o1.
What is the InChIKey of 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine?
The InChIKey is HMXBBUVBUHSMTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14N4O/c21-20-23-17-10-13(7-9-19(17)25-20)14-6-8-16-18(11-14)24(12-22-16)15-4-2-1-3-5-15/h1-12H,(H2,21,23)/p+1.
What are the key properties of 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine?
5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine has a molecular weight of 327.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenyl-1H-benzimidazol-3-ium-5-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 153279876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).