12-methyltridec-12-enyl(triphenyl)phosphanium

C32H42P+ — CID 172616044

IUPAC12-methyltridec-12-enyl(triphenyl)phosphanium
SMILESC=C(C)CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H42P/c1-29(2)21-13-8-6-4-3-5-7-9-20-28-33(30-22-14-10-15-23-30,31-24-16-11-17-25-31)32-26-18-12-19-27-32/h10-12,14-19,22-27H,1,3-9,13,20-21,28H2,2H3/q+1
InChIKeyTXRJMXPWSYVCTL-UHFFFAOYSA-N
MW457.66 g/mol
LogP8.46
Rot. Bonds15

About 12-methyltridec-12-enyl(triphenyl)phosphanium

12-methyltridec-12-enyl(triphenyl)phosphanium (PubChem CID 172616044) has the molecular formula C32H42P+ and a molecular weight of 457.66 g/mol. Its IUPAC name is 12-methyltridec-12-enyl(triphenyl)phosphanium.

Molecular Properties

Compound Name12-methyltridec-12-enyl(triphenyl)phosphanium
PubChem CID172616044
Molecular FormulaC32H42P+
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name12-methyltridec-12-enyl(triphenyl)phosphanium
SMILESC=C(C)CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H42P/c1-29(2)21-13-8-6-4-3-5-7-9-20-28-33(30-22-14-10-15-23-30,31-24-16-11-17-25-31)32-26-18-12-19-27-32/h10-12,14-19,22-27H,1,3-9,13,20-21,28H2,2H3/q+1
InChIKeyTXRJMXPWSYVCTL-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-methyltridec-12-enyl(triphenyl)phosphanium with MolForge

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

Launch Full Analysis

Related Compounds

Triphenylphosphine
CID 11776
Phosphine, tris(4-methylphenyl)-
CID 13956
Methyltriphenyliphosphonium bromide
CID 74505
Allyltriphenylphosphonium bromide
CID 197740
Butyltriphenylphosphonium bromide
CID 159628
Triphenylmethylphosphonium Bromide
CID 621706
Ethyltriphenylphosphonium iodide
CID 78474
Dicyclohexylphenylphosphine
CID 80970
Phosphine, tris(phenylmethyl)-
CID 82101
Propyltriphenylphosphonium bromide
CID 80374
Triphenylvinylphosphonium bromide
CID 2723893
Phosphonium, hexyltriphenyl-, bromide (1:1)
CID 2724569

Frequently Asked Questions

What is the IUPAC name of 12-methyltridec-12-enyl(triphenyl)phosphanium?
The IUPAC name of 12-methyltridec-12-enyl(triphenyl)phosphanium (CID 172616044) is 12-methyltridec-12-enyl(triphenyl)phosphanium.
What is the SMILES notation for 12-methyltridec-12-enyl(triphenyl)phosphanium?
The canonical SMILES for 12-methyltridec-12-enyl(triphenyl)phosphanium is C=C(C)CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 12-methyltridec-12-enyl(triphenyl)phosphanium?
The InChIKey is TXRJMXPWSYVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42P/c1-29(2)21-13-8-6-4-3-5-7-9-20-28-33(30-22-14-10-15-23-30,31-24-16-11-17-25-31)32-26-18-12-19-27-32/h10-12,14-19,22-27H,1,3-9,13,20-21,28H2,2H3/q+1.
What are the key properties of 12-methyltridec-12-enyl(triphenyl)phosphanium?
12-methyltridec-12-enyl(triphenyl)phosphanium has a molecular weight of 457.66 g/mol, XLogP of 8.46, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridec-12-enyl(triphenyl)phosphanium is sourced from PubChem (CID 172616044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).