[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium

C29H59NO4P+ — CID 87062731

IUPAC[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium
SMILESCCCCCCC/C=C\CCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C29H58NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31,35(32,33)34)28-30(2,3)4/h11-12,16-17,31H,5-10,13-15,18-28H2,1-4H3,(H-,32,33,34)/p+1/b12-11-,17-16-
InChIKeyIYBSQNZJGYLAPR-IKBVUORTSA-O
MW516.77 g/mol
LogP8.10
Rot. Bonds24

About [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium

[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium (PubChem CID 87062731) has the molecular formula C29H59NO4P+ and a molecular weight of 516.77 g/mol. Its IUPAC name is [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium
PubChem CID87062731
Molecular FormulaC29H59NO4P+
Molecular Weight516.77 g/mol
Exact Mass516.42
IUPAC Name[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium
SMILESCCCCCCC/C=C\CCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C29H58NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31,35(32,33)34)28-30(2,3)4/h11-12,16-17,31H,5-10,13-15,18-28H2,1-4H3,(H-,32,33,34)/p+1/b12-11-,17-16-
InChIKeyIYBSQNZJGYLAPR-IKBVUORTSA-O
XLogP8.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 58.10
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

[(8Z,13Z)-2-hydroxy-2-phosphonodocosa-8,13-dienyl]-trimethylazanium
CID 87062302
[(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-phosphonohexacos-13-enyl]-trimethylazanium
CID 87062195
[(Z)-2-hydroxy-2-phosphonotetracos-7-enyl]-trimethylazanium
CID 87062048
[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium
CID 87991338

Frequently Asked Questions

What is the IUPAC name of [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium?
The IUPAC name of [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium (CID 87062731) is [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium.
What is the SMILES notation for [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium?
The canonical SMILES for [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium is CCCCCCC/C=C\CCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium?
The InChIKey is IYBSQNZJGYLAPR-IKBVUORTSA-O. The full InChI is InChI=1S/C29H58NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31,35(32,33)34)28-30(2,3)4/h11-12,16-17,31H,5-10,13-15,18-28H2,1-4H3,(H-,32,33,34)/p+1/b12-11-,17-16-.
What are the key properties of [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium?
[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium has a molecular weight of 516.77 g/mol, XLogP of 8.10, 24 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium is sourced from PubChem (CID 87062731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).