[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate

C24H34NO4P — CID 23730354

IUPAC[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCC#C/C=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C24H34NO4P/c1-25(2,3)21-23-29-30(26,27)28-22-17-12-10-8-6-4-5-7-9-11-14-18-24-19-15-13-16-20-24/h5,7,9,11,13-16,18-20H,8,10,12,17,21-23H2,1-3H3/b7-5+,11-9+,18-14+
InChIKeyAHYDDEHYYXWRAU-OQTFGLHZSA-N
MW431.51 g/mol
LogP4.58
Rot. Bonds13

About [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate

[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23730354) has the molecular formula C24H34NO4P and a molecular weight of 431.51 g/mol. Its IUPAC name is [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23730354
Molecular FormulaC24H34NO4P
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCC#C/C=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C24H34NO4P/c1-25(2,3)21-23-29-30(26,27)28-22-17-12-10-8-6-4-5-7-9-11-14-18-24-19-15-13-16-20-24/h5,7,9,11,13-16,18-20H,8,10,12,17,21-23H2,1-3H3/b7-5+,11-9+,18-14+
InChIKeyAHYDDEHYYXWRAU-OQTFGLHZSA-N
XLogP4.58
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23730354) is [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCCC#C/C=C/C=C/C=C/c1ccccc1.
What is the InChIKey of [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AHYDDEHYYXWRAU-OQTFGLHZSA-N. The full InChI is InChI=1S/C24H34NO4P/c1-25(2,3)21-23-29-30(26,27)28-22-17-12-10-8-6-4-5-7-9-11-14-18-24-19-15-13-16-20-24/h5,7,9,11,13-16,18-20H,8,10,12,17,21-23H2,1-3H3/b7-5+,11-9+,18-14+.
What are the key properties of [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 431.51 g/mol, XLogP of 4.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23730354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).