bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium

C38H53BrO2P+ — CID 165174902

About bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium

bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (PubChem CID 165174902) has the molecular formula C38H53BrO2P+ and a molecular weight of 652.72 g/mol. Its IUPAC name is bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.

Molecular Properties

• Compound Name: bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
• PubChem CID: 165174902
• Molecular Formula: C38H53BrO2P+
• Molecular Weight: 652.72 g/mol
• Exact Mass: 651.30
• IUPAC Name: bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
• SMILES: CCCOC(CCCCC/C=C/CCCc1cccc([P+](Br)(c2ccccc2C)c2ccccc2C)c1C)OCCC
• InChI: InChI=1S/C38H53BrO2P/c1-6-29-40-38(41-30-7-2)28-15-13-11-9-8-10-12-14-23-34-24-20-27-37(33(34)5)42(39,35-25-18-16-21-31(35)3)36-26-19-17-22-32(36)4/h8,10,16-22,24-27,38H,6-7,9,11-15,23,28-30H2,1-5H3/q+1/b10-8+
• InChIKey: KHGKMEKUEYDVLR-CSKARUKUSA-N
• XLogP: 10.22
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?

The IUPAC name of bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (CID 165174902) is bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.

What is the SMILES notation for bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?

The canonical SMILES for bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is CCCOC(CCCCC/C=C/CCCc1cccc([P+](Br)(c2ccccc2C)c2ccccc2C)c1C)OCCC.

What is the InChIKey of bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?

The InChIKey is KHGKMEKUEYDVLR-CSKARUKUSA-N. The full InChI is InChI=1S/C38H53BrO2P/c1-6-29-40-38(41-30-7-2)28-15-13-11-9-8-10-12-14-23-34-24-20-27-37(33(34)5)42(39,35-25-18-16-21-31(35)3)36-26-19-17-22-32(36)4/h8,10,16-22,24-27,38H,6-7,9,11-15,23,28-30H2,1-5H3/q+1/b10-8+.

What are the key properties of bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?

bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium has a molecular weight of 652.72 g/mol, XLogP of 10.22, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is sourced from PubChem (CID 165174902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).