4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole

C22H24N3S+ — CID 162242170

IUPAC4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
SMILESCc1ccc2scnc2c1-c1n(C2CCCCC2)c2ccccc2[n+]1C
InChIInChI=1S/C22H24N3S/c1-15-12-13-19-21(23-14-26-19)20(15)22-24(2)17-10-6-7-11-18(17)25(22)16-8-4-3-5-9-16/h6-7,10-14,16H,3-5,8-9H2,1-2H3/q+1
InChIKeyOYVAMRSTYZGWCD-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.56
Rot. Bonds2

About 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole

4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole (PubChem CID 162242170) has the molecular formula C22H24N3S+ and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
PubChem CID162242170
Molecular FormulaC22H24N3S+
Molecular Weight362.52 g/mol
Exact Mass362.17
IUPAC Name4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
SMILESCc1ccc2scnc2c1-c1n(C2CCCCC2)c2ccccc2[n+]1C
InChIInChI=1S/C22H24N3S/c1-15-12-13-19-21(23-14-26-19)20(15)22-24(2)17-10-6-7-11-18(17)25(22)16-8-4-3-5-9-16/h6-7,10-14,16H,3-5,8-9H2,1-2H3/q+1
InChIKeyOYVAMRSTYZGWCD-UHFFFAOYSA-N
XLogP5.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.56
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-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
The IUPAC name of 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole (CID 162242170) is 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
The canonical SMILES for 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole is Cc1ccc2scnc2c1-c1n(C2CCCCC2)c2ccccc2[n+]1C.
What is the InChIKey of 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
The InChIKey is OYVAMRSTYZGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N3S/c1-15-12-13-19-21(23-14-26-19)20(15)22-24(2)17-10-6-7-11-18(17)25(22)16-8-4-3-5-9-16/h6-7,10-14,16H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole has a molecular weight of 362.52 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 162242170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).