6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole

C22H18N3O+ — CID 157285324

IUPAC6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
SMILESCc1ccc2ncoc2c1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H18N3O/c1-15-12-13-17-21(26-14-23-17)20(15)22-24(2)18-10-6-7-11-19(18)25(22)16-8-4-3-5-9-16/h3-14H,1-2H3/q+1
InChIKeyHUCQRFNQGHFIQR-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.57
Rot. Bonds2

About 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole

6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole (PubChem CID 157285324) has the molecular formula C22H18N3O+ and a molecular weight of 340.41 g/mol. Its IUPAC name is 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
PubChem CID157285324
Molecular FormulaC22H18N3O+
Molecular Weight340.41 g/mol
Exact Mass340.14
IUPAC Name6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
SMILESCc1ccc2ncoc2c1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H18N3O/c1-15-12-13-17-21(26-14-23-17)20(15)22-24(2)18-10-6-7-11-19(18)25(22)16-8-4-3-5-9-16/h3-14H,1-2H3/q+1
InChIKeyHUCQRFNQGHFIQR-UHFFFAOYSA-N
XLogP4.57
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
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 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
The IUPAC name of 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole (CID 157285324) is 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole is Cc1ccc2ncoc2c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
The InChIKey is HUCQRFNQGHFIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N3O/c1-15-12-13-17-21(26-14-23-17)20(15)22-24(2)18-10-6-7-11-19(18)25(22)16-8-4-3-5-9-16/h3-14H,1-2H3/q+1.
What are the key properties of 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole has a molecular weight of 340.41 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 157285324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).