6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole

C29H29F3N3S+ — CID 170291437

IUPAC6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole
SMILESCc1c(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)ccc2nc(C(F)(F)F)sc12
InChIInChI=1S/C29H29F3N3S/c1-16(2)19-10-9-11-20(17(3)4)25(19)35-24-13-8-7-12-23(24)34(6)27(35)21-14-15-22-26(18(21)5)36-28(33-22)29(30,31)32/h7-17H,1-6H3/q+1
InChIKeyCEFZFNGOLUHMPU-UHFFFAOYSA-N
MW508.63 g/mol
LogP8.31
Rot. Bonds4

About 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole

6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 170291437) has the molecular formula C29H29F3N3S+ and a molecular weight of 508.63 g/mol. Its IUPAC name is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole
PubChem CID170291437
Molecular FormulaC29H29F3N3S+
Molecular Weight508.63 g/mol
Exact Mass508.20
IUPAC Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole
SMILESCc1c(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)ccc2nc(C(F)(F)F)sc12
InChIInChI=1S/C29H29F3N3S/c1-16(2)19-10-9-11-20(17(3)4)25(19)35-24-13-8-7-12-23(24)34(6)27(35)21-14-15-22-26(18(21)5)36-28(33-22)29(30,31)32/h7-17H,1-6H3/q+1
InChIKeyCEFZFNGOLUHMPU-UHFFFAOYSA-N
XLogP8.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 58.31
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-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole (CID 170291437) is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole is Cc1c(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)ccc2nc(C(F)(F)F)sc12.
What is the InChIKey of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is CEFZFNGOLUHMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N3S/c1-16(2)19-10-9-11-20(17(3)4)25(19)35-24-13-8-7-12-23(24)34(6)27(35)21-14-15-22-26(18(21)5)36-28(33-22)29(30,31)32/h7-17H,1-6H3/q+1.
What are the key properties of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole?
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 508.63 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-2-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 170291437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).