[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium

C30H61NO4P+ — CID 87062614

IUPAC[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C30H60NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32,36(33,34)35)29-31(2,3)4/h8-9,18-19,32H,5-7,10-17,20-29H2,1-4H3,(H-,33,34,35)/p+1/b9-8-,19-18-
InChIKeyISDDMNGSBNDAAH-HAZWQPCJSA-O
MW530.80 g/mol
LogP8.49
Rot. Bonds25

About [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium

[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium (PubChem CID 87062614) has the molecular formula C30H61NO4P+ and a molecular weight of 530.80 g/mol. Its IUPAC name is [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium
PubChem CID87062614
Molecular FormulaC30H61NO4P+
Molecular Weight530.80 g/mol
Exact Mass530.43
IUPAC Name[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C30H60NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32,36(33,34)35)29-31(2,3)4/h8-9,18-19,32H,5-7,10-17,20-29H2,1-4H3,(H-,33,34,35)/p+1/b9-8-,19-18-
InChIKeyISDDMNGSBNDAAH-HAZWQPCJSA-O
XLogP8.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 58.49
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

[(12Z,19Z)-2-hydroxy-2-phosphonotetracosa-12,19-dienyl]-trimethylazanium
CID 87061989
[(9Z,20Z)-2-hydroxy-2-phosphonopentacosa-9,20-dienyl]-trimethylazanium
CID 87061671
[(11Z,21Z)-2-hydroxy-2-phosphonohexacosa-11,21-dienyl]-trimethylazanium
CID 87062333
[(10Z,14Z)-2-hydroxy-2-phosphonononadeca-10,14-dienyl]-trimethylazanium
CID 87062681
[(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

Frequently Asked Questions

What is the IUPAC name of [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium?
The IUPAC name of [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium (CID 87062614) is [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium.
What is the SMILES notation for [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium?
The canonical SMILES for [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium is CCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium?
The InChIKey is ISDDMNGSBNDAAH-HAZWQPCJSA-O. The full InChI is InChI=1S/C30H60NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32,36(33,34)35)29-31(2,3)4/h8-9,18-19,32H,5-7,10-17,20-29H2,1-4H3,(H-,33,34,35)/p+1/b9-8-,19-18-.
What are the key properties of [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium?
[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium has a molecular weight of 530.80 g/mol, XLogP of 8.49, 25 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium is sourced from PubChem (CID 87062614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).