[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium

C27H57NO4P+ — CID 87991338

IUPAC[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29,33(30,31)32)26-28(2,3)4/h14-15,29H,5-13,16-26H2,1-4H3,(H-,30,31,32)/p+1/b15-14-
InChIKeyASVSIEIXQKGLEC-PFONDFGASA-O
MW490.73 g/mol
LogP7.55
Rot. Bonds23

About [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium

[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium (PubChem CID 87991338) has the molecular formula C27H57NO4P+ and a molecular weight of 490.73 g/mol. Its IUPAC name is [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium
PubChem CID87991338
Molecular FormulaC27H57NO4P+
Molecular Weight490.73 g/mol
Exact Mass490.40
IUPAC Name[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29,33(30,31)32)26-28(2,3)4/h14-15,29H,5-13,16-26H2,1-4H3,(H-,30,31,32)/p+1/b15-14-
InChIKeyASVSIEIXQKGLEC-PFONDFGASA-O
XLogP7.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 57.55
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

[(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-phosphonotricos-8-enyl]-trimethylazanium
CID 87061614
[(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium
CID 87062190

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium?
The IUPAC name of [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium (CID 87991338) is [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium.
What is the SMILES notation for [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium?
The canonical SMILES for [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium?
The InChIKey is ASVSIEIXQKGLEC-PFONDFGASA-O. The full InChI is InChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29,33(30,31)32)26-28(2,3)4/h14-15,29H,5-13,16-26H2,1-4H3,(H-,30,31,32)/p+1/b15-14-.
What are the key properties of [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium?
[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium has a molecular weight of 490.73 g/mol, XLogP of 7.55, 23 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium is sourced from PubChem (CID 87991338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).