1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium

C28H33N2+ — CID 161298586

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(c1)n(C)c(-c1ccccc1C)[n+]2-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H33N2/c1-18(2)22-13-10-14-23(19(3)4)27(22)30-25-16-15-20(5)17-26(25)29(7)28(30)24-12-9-8-11-21(24)6/h8-19H,1-7H3/q+1
InChIKeyBKLUKSMPTQARGI-UHFFFAOYSA-N
MW397.59 g/mol
LogP6.99
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium

1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium (PubChem CID 161298586) has the molecular formula C28H33N2+ and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium
PubChem CID161298586
Molecular FormulaC28H33N2+
Molecular Weight397.59 g/mol
Exact Mass397.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(c1)n(C)c(-c1ccccc1C)[n+]2-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H33N2/c1-18(2)22-13-10-14-23(19(3)4)27(22)30-25-16-15-20(5)17-26(25)29(7)28(30)24-12-9-8-11-21(24)6/h8-19H,1-7H3/q+1
InChIKeyBKLUKSMPTQARGI-UHFFFAOYSA-N
XLogP6.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 177293759
1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium
CID 140847323
2-(2,5-dimethylphenyl)-1,3,5-trimethylbenzimidazol-1-ium
CID 158178011
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
2-iodo-1-(2-methylphenyl)-3-propan-2-ylbenzene
CID 139908776
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 159015749
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158801354
bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene
CID 139127962
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium (CID 161298586) is 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium is Cc1ccc2c(c1)n(C)c(-c1ccccc1C)[n+]2-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium?
The InChIKey is BKLUKSMPTQARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2/c1-18(2)22-13-10-14-23(19(3)4)27(22)30-25-16-15-20(5)17-26(25)29(7)28(30)24-12-9-8-11-21(24)6/h8-19H,1-7H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium?
1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium has a molecular weight of 397.59 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 161298586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).