1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide

C29H31BrN2 — CID 25223242

IUPAC1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide
SMILESCc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)c3c2CCc2ccccc2-3)c(C)c1.[Br-]
InChIInChI=1S/C29H31N2.BrH/c1-18-13-20(3)27(21(4)14-18)30-17-31(28-22(5)15-19(2)16-23(28)6)29-25-10-8-7-9-24(25)11-12-26(29)30;/h7-10,13-17H,11-12H2,1-6H3;1H/q+1;/p-1
InChIKeyWLIFUFCNHAFJCX-UHFFFAOYSA-M
MW487.49 g/mol
LogP3.37
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide

1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide (PubChem CID 25223242) has the molecular formula C29H31BrN2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide
PubChem CID25223242
Molecular FormulaC29H31BrN2
Molecular Weight487.49 g/mol
Exact Mass486.17
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide
SMILESCc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)c3c2CCc2ccccc2-3)c(C)c1.[Br-]
InChIInChI=1S/C29H31N2.BrH/c1-18-13-20(3)27(21(4)14-18)30-17-31(28-22(5)15-19(2)16-23(28)6)29-25-10-8-7-9-24(25)11-12-26(29)30;/h7-10,13-17H,11-12H2,1-6H3;1H/q+1;/p-1
InChIKeyWLIFUFCNHAFJCX-UHFFFAOYSA-M
XLogP3.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide (CID 25223242) is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide is Cc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)c3c2CCc2ccccc2-3)c(C)c1.[Br-].
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide?
The InChIKey is WLIFUFCNHAFJCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2.BrH/c1-18-13-20(3)27(21(4)14-18)30-17-31(28-22(5)15-19(2)16-23(28)6)29-25-10-8-7-9-24(25)11-12-26(29)30;/h7-10,13-17H,11-12H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide?
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide has a molecular weight of 487.49 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydrobenzo[e]benzimidazol-1-ium bromide is sourced from PubChem (CID 25223242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).