1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide

C27H34BrN2P — CID 3070061

IUPAC1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide
SMILESCCCC[P+]1(c2ccccc2)CN(Cc2ccccc2)CN(Cc2ccccc2)C1.[Br-]
InChIInChI=1S/C27H34N2P.BrH/c1-2-3-19-30(27-17-11-6-12-18-27)23-28(20-25-13-7-4-8-14-25)22-29(24-30)21-26-15-9-5-10-16-26;/h4-18H,2-3,19-24H2,1H3;1H/q+1;/p-1
InChIKeyHCXBKULFHDJBEV-UHFFFAOYSA-M
MW497.46 g/mol
LogP3.02
Rot. Bonds8

About 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide

1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide (PubChem CID 3070061) has the molecular formula C27H34BrN2P and a molecular weight of 497.46 g/mol. Its IUPAC name is 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide.

Molecular Properties

Compound Name1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide
PubChem CID3070061
Molecular FormulaC27H34BrN2P
Molecular Weight497.46 g/mol
Exact Mass496.16
IUPAC Name1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide
SMILESCCCC[P+]1(c2ccccc2)CN(Cc2ccccc2)CN(Cc2ccccc2)C1.[Br-]
InChIInChI=1S/C27H34N2P.BrH/c1-2-3-19-30(27-17-11-6-12-18-27)23-28(20-25-13-7-4-8-14-25)22-29(24-30)21-26-15-9-5-10-16-26;/h4-18H,2-3,19-24H2,1H3;1H/q+1;/p-1
InChIKeyHCXBKULFHDJBEV-UHFFFAOYSA-M
XLogP3.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium 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 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide?
The IUPAC name of 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide (CID 3070061) is 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide.
What is the SMILES notation for 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide?
The canonical SMILES for 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide is CCCC[P+]1(c2ccccc2)CN(Cc2ccccc2)CN(Cc2ccccc2)C1.[Br-].
What is the InChIKey of 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide?
The InChIKey is HCXBKULFHDJBEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N2P.BrH/c1-2-3-19-30(27-17-11-6-12-18-27)23-28(20-25-13-7-4-8-14-25)22-29(24-30)21-26-15-9-5-10-16-26;/h4-18H,2-3,19-24H2,1H3;1H/q+1;/p-1.
What are the key properties of 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide?
1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide has a molecular weight of 497.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide is sourced from PubChem (CID 3070061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).