4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole

C34H34N3S+ — CID 161259732

IUPAC4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
SMILESCc1ccc2sc(-c3ccccc3)nc2c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C34H34N3S/c1-21(2)25-15-12-16-26(22(3)4)32(25)37-28-18-11-10-17-27(28)36(6)34(37)30-23(5)19-20-29-31(30)35-33(38-29)24-13-8-7-9-14-24/h7-22H,1-6H3/q+1
InChIKeyWXYLESMAVUEQSY-UHFFFAOYSA-N
MW516.73 g/mol
LogP8.95
Rot. Bonds5

About 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole

4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole (PubChem CID 161259732) has the molecular formula C34H34N3S+ and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
PubChem CID161259732
Molecular FormulaC34H34N3S+
Molecular Weight516.73 g/mol
Exact Mass516.25
IUPAC Name4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
SMILESCc1ccc2sc(-c3ccccc3)nc2c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C34H34N3S/c1-21(2)25-15-12-16-26(22(3)4)32(25)37-28-18-11-10-17-27(28)36(6)34(37)30-23(5)19-20-29-31(30)35-33(38-29)24-13-8-7-9-14-24/h7-22H,1-6H3/q+1
InChIKeyWXYLESMAVUEQSY-UHFFFAOYSA-N
XLogP8.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 58.95
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

2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole
CID 162047328
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine
CID 140708275
2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 158026318
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789
5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole
CID 158354033
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene
CID 171043702
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823826

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole?
The IUPAC name of 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole (CID 161259732) is 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole is Cc1ccc2sc(-c3ccccc3)nc2c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole?
The InChIKey is WXYLESMAVUEQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N3S/c1-21(2)25-15-12-16-26(22(3)4)32(25)37-28-18-11-10-17-27(28)36(6)34(37)30-23(5)19-20-29-31(30)35-33(38-29)24-13-8-7-9-14-24/h7-22H,1-6H3/q+1.
What are the key properties of 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole?
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole has a molecular weight of 516.73 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 161259732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).