[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium

C21H43NO4P+ — CID 87062472

IUPAC[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium
SMILESCC/C=C\CC/C=C\CCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C21H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,27(24,25)26)20-22(2,3)4/h6-7,10-11,23H,5,8-9,12-20H2,1-4H3,(H-,24,25,26)/p+1/b7-6-,11-10-
InChIKeyBFLTZMGQYBJDQX-QOXWLJPHSA-O
MW404.55 g/mol
LogP4.98
Rot. Bonds16

About [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium

[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium (PubChem CID 87062472) has the molecular formula C21H43NO4P+ and a molecular weight of 404.55 g/mol. Its IUPAC name is [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium
PubChem CID87062472
Molecular FormulaC21H43NO4P+
Molecular Weight404.55 g/mol
Exact Mass404.29
IUPAC Name[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium
SMILESCC/C=C\CC/C=C\CCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C21H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,27(24,25)26)20-22(2,3)4/h6-7,10-11,23H,5,8-9,12-20H2,1-4H3,(H-,24,25,26)/p+1/b7-6-,11-10-
InChIKeyBFLTZMGQYBJDQX-QOXWLJPHSA-O
XLogP4.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.98
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

[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium
CID 87062169
[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium
CID 87063005
[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium
CID 87061855
[(13Z,20Z)-2-hydroxy-2-phosphonotricosa-13,20-dienyl]-trimethylazanium
CID 87062535
[(7Z,16Z)-2-hydroxy-2-phosphonononadeca-7,16-dienyl]-trimethylazanium
CID 87061759
[(15Z,20Z)-2-hydroxy-2-phosphonotricosa-15,20-dienyl]-trimethylazanium
CID 87062637
[(6Z,16Z)-2-hydroxy-2-phosphonononadeca-6,16-dienyl]-trimethylazanium
CID 87062464
[(16Z,20Z)-2-hydroxy-2-phosphonohexacosa-16,20-dienyl]-trimethylazanium
CID 87063106
[(10Z,14Z)-2-hydroxy-2-phosphonononadeca-10,14-dienyl]-trimethylazanium
CID 87062681
[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium
CID 87062208
[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium
CID 87063753
[(11Z,15Z)-2-hydroxy-2-phosphonotricosa-11,15-dienyl]-trimethylazanium
CID 87062964

Frequently Asked Questions

What is the IUPAC name of [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium?
The IUPAC name of [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium (CID 87062472) is [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium.
What is the SMILES notation for [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium?
The canonical SMILES for [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium is CC/C=C\CC/C=C\CCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium?
The InChIKey is BFLTZMGQYBJDQX-QOXWLJPHSA-O. The full InChI is InChI=1S/C21H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,27(24,25)26)20-22(2,3)4/h6-7,10-11,23H,5,8-9,12-20H2,1-4H3,(H-,24,25,26)/p+1/b7-6-,11-10-.
What are the key properties of [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium?
[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium has a molecular weight of 404.55 g/mol, XLogP of 4.98, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium is sourced from PubChem (CID 87062472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).