diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide

C26H28BrN2P — CID 11431545

IUPACdiphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide
SMILESCc1cc(C)c(-n2cc[n+](CCP(c3ccccc3)c3ccccc3)c2)c(C)c1.[Br-]
InChIInChI=1S/C26H28N2P.BrH/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-15,18-20H,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyRHONJOMFWFUXCG-UHFFFAOYSA-M
MW479.40 g/mol
LogP1.83
Rot. Bonds6

About diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide

diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide (PubChem CID 11431545) has the molecular formula C26H28BrN2P and a molecular weight of 479.40 g/mol. Its IUPAC name is diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide.

Molecular Properties

Compound Namediphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide
PubChem CID11431545
Molecular FormulaC26H28BrN2P
Molecular Weight479.40 g/mol
Exact Mass478.12
IUPAC Namediphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide
SMILESCc1cc(C)c(-n2cc[n+](CCP(c3ccccc3)c3ccccc3)c2)c(C)c1.[Br-]
InChIInChI=1S/C26H28N2P.BrH/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-15,18-20H,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyRHONJOMFWFUXCG-UHFFFAOYSA-M
XLogP1.83
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide?
The IUPAC name of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide (CID 11431545) is diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide.
What is the SMILES notation for diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide?
The canonical SMILES for diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide is Cc1cc(C)c(-n2cc[n+](CCP(c3ccccc3)c3ccccc3)c2)c(C)c1.[Br-].
What is the InChIKey of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide?
The InChIKey is RHONJOMFWFUXCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28N2P.BrH/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-15,18-20H,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide?
diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide has a molecular weight of 479.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide is sourced from PubChem (CID 11431545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).