7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole

C20H22N3O+ — CID 159231177

IUPAC7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole
SMILESCc1ccc2ncoc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C20H22N3O/c1-13-10-11-14-18(24-12-21-14)17(13)19-22(5)15-8-6-7-9-16(15)23(19)20(2,3)4/h6-12H,1-5H3/q+1
InChIKeySWDNCONNNFOBMV-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.34
Rot. Bonds1

About 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole

7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole (PubChem CID 159231177) has the molecular formula C20H22N3O+ and a molecular weight of 320.42 g/mol. Its IUPAC name is 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole
PubChem CID159231177
Molecular FormulaC20H22N3O+
Molecular Weight320.42 g/mol
Exact Mass320.18
IUPAC Name7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole
SMILESCc1ccc2ncoc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C20H22N3O/c1-13-10-11-14-18(24-12-21-14)17(13)19-22(5)15-8-6-7-9-16(15)23(19)20(2,3)4/h6-12H,1-5H3/q+1
InChIKeySWDNCONNNFOBMV-UHFFFAOYSA-N
XLogP4.34
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.34
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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Related Compounds

6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 158026318
4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole
CID 161337499
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium
CID 160726148
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
CID 161479337
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
CID 157063859
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 167388050
2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787709

Frequently Asked Questions

What is the IUPAC name of 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole?
The IUPAC name of 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole (CID 159231177) is 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole.
What is the SMILES notation for 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole?
The canonical SMILES for 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole is Cc1ccc2ncoc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole?
The InChIKey is SWDNCONNNFOBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O/c1-13-10-11-14-18(24-12-21-14)17(13)19-22(5)15-8-6-7-9-16(15)23(19)20(2,3)4/h6-12H,1-5H3/q+1.
What are the key properties of 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole?
7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole has a molecular weight of 320.42 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 159231177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).