[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium

C23H47NO4P+ — CID 87062169

IUPAC[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium
SMILESCC/C=C\CC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C23H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25,29(26,27)28)22-24(2,3)4/h6-7,10-11,25H,5,8-9,12-22H2,1-4H3,(H-,26,27,28)/p+1/b7-6-,11-10-
InChIKeyJEOFIKBHFPVWRP-QOXWLJPHSA-O
MW432.61 g/mol
LogP5.76
Rot. Bonds18

About [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium

[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium (PubChem CID 87062169) has the molecular formula C23H47NO4P+ and a molecular weight of 432.61 g/mol. Its IUPAC name is [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium
PubChem CID87062169
Molecular FormulaC23H47NO4P+
Molecular Weight432.61 g/mol
Exact Mass432.32
IUPAC Name[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium
SMILESCC/C=C\CC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C23H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25,29(26,27)28)22-24(2,3)4/h6-7,10-11,25H,5,8-9,12-22H2,1-4H3,(H-,26,27,28)/p+1/b7-6-,11-10-
InChIKeyJEOFIKBHFPVWRP-QOXWLJPHSA-O
XLogP5.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.76
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

[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium
CID 87062472
[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium
CID 87061855
[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium
CID 87063005
[(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 [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium?
The IUPAC name of [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium (CID 87062169) is [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium.
What is the SMILES notation for [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium?
The canonical SMILES for [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium is CC/C=C\CC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium?
The InChIKey is JEOFIKBHFPVWRP-QOXWLJPHSA-O. The full InChI is InChI=1S/C23H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25,29(26,27)28)22-24(2,3)4/h6-7,10-11,25H,5,8-9,12-22H2,1-4H3,(H-,26,27,28)/p+1/b7-6-,11-10-.
What are the key properties of [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium?
[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium has a molecular weight of 432.61 g/mol, XLogP of 5.76, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium is sourced from PubChem (CID 87062169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).