7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride

C14H13ClN2O — CID 10659035

IUPAC7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride
SMILESCOc1cccc2c1[nH]c[n+]2-c1ccccc1.[Cl-]
InChIInChI=1S/C14H12N2O.ClH/c1-17-13-9-5-8-12-14(13)15-10-16(12)11-6-3-2-4-7-11;/h2-10H,1H3;1H
InChIKeyZMXVPKABAUMNHD-UHFFFAOYSA-N
MW260.72 g/mol
LogP-0.54
Rot. Bonds2

About 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride

7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride (PubChem CID 10659035) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride.

Molecular Properties

Compound Name7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride
PubChem CID10659035
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride
SMILESCOc1cccc2c1[nH]c[n+]2-c1ccccc1.[Cl-]
InChIInChI=1S/C14H12N2O.ClH/c1-17-13-9-5-8-12-14(13)15-10-16(12)11-6-3-2-4-7-11;/h2-10H,1H3;1H
InChIKeyZMXVPKABAUMNHD-UHFFFAOYSA-N
XLogP-0.54
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride?
The IUPAC name of 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride (CID 10659035) is 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride.
What is the SMILES notation for 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride?
The canonical SMILES for 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride is COc1cccc2c1[nH]c[n+]2-c1ccccc1.[Cl-].
What is the InChIKey of 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride?
The InChIKey is ZMXVPKABAUMNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O.ClH/c1-17-13-9-5-8-12-14(13)15-10-16(12)11-6-3-2-4-7-11;/h2-10H,1H3;1H.
What are the key properties of 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride?
7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride has a molecular weight of 260.72 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride is sourced from PubChem (CID 10659035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).