[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium

C22H45NO4P+ — CID 87063753

IUPAC[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium
SMILESCCCCCC/C=C\CC/C=C\CCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C22H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24,28(25,26)27)21-23(2,3)4/h10-11,14-15,24H,5-9,12-13,16-21H2,1-4H3,(H-,25,26,27)/p+1/b11-10-,15-14-
InChIKeyCOEDROHRGXCQIF-JPTBNZNUSA-O
MW418.58 g/mol
LogP5.37
Rot. Bonds17

About [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium

[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium (PubChem CID 87063753) has the molecular formula C22H45NO4P+ and a molecular weight of 418.58 g/mol. Its IUPAC name is [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium
PubChem CID87063753
Molecular FormulaC22H45NO4P+
Molecular Weight418.58 g/mol
Exact Mass418.31
IUPAC Name[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium
SMILESCCCCCC/C=C\CC/C=C\CCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C22H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24,28(25,26)27)21-23(2,3)4/h10-11,14-15,24H,5-9,12-13,16-21H2,1-4H3,(H-,25,26,27)/p+1/b11-10-,15-14-
InChIKeyCOEDROHRGXCQIF-JPTBNZNUSA-O
XLogP5.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(16Z,20Z)-2-hydroxy-2-phosphonohexacosa-16,20-dienyl]-trimethylazanium
CID 87063106
[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium
CID 87062208
[(11Z,15Z)-2-hydroxy-2-phosphonotricosa-11,15-dienyl]-trimethylazanium
CID 87062964
[(7Z,15Z)-2-hydroxy-2-phosphonohenicosa-7,15-dienyl]-trimethylazanium
CID 87061664
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401
[(Z)-2-hydroxy-2-phosphonoicos-11-enyl]-trimethylazanium
CID 87119575
[(7Z,16Z)-2-hydroxy-2-phosphonotricosa-7,16-dienyl]-trimethylazanium
CID 87062119
[(11Z,17Z)-2-hydroxy-2-phosphonoheptacosa-11,17-dienyl]-trimethylazanium
CID 87062670
[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium
CID 87061849
[(7Z,18Z)-2-hydroxy-2-phosphonopentacosa-7,18-dienyl]-trimethylazanium
CID 87062858
[(Z)-2-hydroxy-2-phosphonoicos-13-enyl]-trimethylazanium
CID 87061778
[(Z)-2-hydroxy-2-phosphonotetracos-7-enyl]-trimethylazanium
CID 87062048

Frequently Asked Questions

What is the IUPAC name of [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium?
The IUPAC name of [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium (CID 87063753) is [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium.
What is the SMILES notation for [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium?
The canonical SMILES for [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium is CCCCCC/C=C\CC/C=C\CCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium?
The InChIKey is COEDROHRGXCQIF-JPTBNZNUSA-O. The full InChI is InChI=1S/C22H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24,28(25,26)27)21-23(2,3)4/h10-11,14-15,24H,5-9,12-13,16-21H2,1-4H3,(H-,25,26,27)/p+1/b11-10-,15-14-.
What are the key properties of [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium?
[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium has a molecular weight of 418.58 g/mol, XLogP of 5.37, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium is sourced from PubChem (CID 87063753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).