1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium

C48H48N4+2 — CID 153276009

IUPAC1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium
SMILESCc1ccccc1-c1cccc(C(C)(c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C48H48N4/c1-31-19-10-11-24-37(31)38-25-18-26-39(36(38)6)48(7,46-49(8)40-27-12-14-29-42(40)51(46)44-32(2)20-16-21-33(44)3)47-50(9)41-28-13-15-30-43(41)52(47)45-34(4)22-17-23-35(45)5/h10-30H,1-9H3/q+2
InChIKeyVXDUBTKBPHWAFJ-UHFFFAOYSA-N
MW680.94 g/mol
LogP10.10
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium

1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium (PubChem CID 153276009) has the molecular formula C48H48N4+2 and a molecular weight of 680.94 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium
PubChem CID153276009
Molecular FormulaC48H48N4+2
Molecular Weight680.94 g/mol
Exact Mass680.39
IUPAC Name1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium
SMILESCc1ccccc1-c1cccc(C(C)(c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C48H48N4/c1-31-19-10-11-24-37(31)38-25-18-26-39(36(38)6)48(7,46-49(8)40-27-12-14-29-42(40)51(46)44-32(2)20-16-21-33(44)3)47-50(9)41-28-13-15-30-43(41)52(47)45-34(4)22-17-23-35(45)5/h10-30H,1-9H3/q+2
InChIKeyVXDUBTKBPHWAFJ-UHFFFAOYSA-N
XLogP10.10
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
CID 140847283
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 170660590
9-[2-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 67374081
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)benzo[e]benzimidazol-1-ium
CID 140708142
4-(2,6-dimethylphenyl)-2-methylimidazo[1,2-a]benzimidazol-9-ium-3-amine
CID 170060000

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium (CID 153276009) is 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium is Cc1ccccc1-c1cccc(C(C)(c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium?
The InChIKey is VXDUBTKBPHWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4/c1-31-19-10-11-24-37(31)38-25-18-26-39(36(38)6)48(7,46-49(8)40-27-12-14-29-42(40)51(46)44-32(2)20-16-21-33(44)3)47-50(9)41-28-13-15-30-43(41)52(47)45-34(4)22-17-23-35(45)5/h10-30H,1-9H3/q+2.
What are the key properties of 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium?
1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium has a molecular weight of 680.94 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 153276009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).