4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole

C26H32N3O+ — CID 161337499

IUPAC4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(C3CCCCC3)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C26H32N3O/c1-17-15-16-21-23(27-24(30-21)18-11-7-6-8-12-18)22(17)25-28(5)19-13-9-10-14-20(19)29(25)26(2,3)4/h9-10,13-16,18H,6-8,11-12H2,1-5H3/q+1
InChIKeyIMXFBVNYXIAXHL-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.39
Rot. Bonds2

About 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole

4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole (PubChem CID 161337499) has the molecular formula C26H32N3O+ and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole
PubChem CID161337499
Molecular FormulaC26H32N3O+
Molecular Weight402.56 g/mol
Exact Mass402.25
IUPAC Name4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(C3CCCCC3)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C26H32N3O/c1-17-15-16-21-23(27-24(30-21)18-11-7-6-8-12-18)22(17)25-28(5)19-13-9-10-14-20(19)29(25)26(2,3)4/h9-10,13-16,18H,6-8,11-12H2,1-5H3/q+1
InChIKeyIMXFBVNYXIAXHL-UHFFFAOYSA-N
XLogP6.39
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.39
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 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole?
The IUPAC name of 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole (CID 161337499) is 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole?
The canonical SMILES for 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole is Cc1ccc2oc(C3CCCCC3)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole?
The InChIKey is IMXFBVNYXIAXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O/c1-17-15-16-21-23(27-24(30-21)18-11-7-6-8-12-18)22(17)25-28(5)19-13-9-10-14-20(19)29(25)26(2,3)4/h9-10,13-16,18H,6-8,11-12H2,1-5H3/q+1.
What are the key properties of 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole?
4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole has a molecular weight of 402.56 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 161337499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).