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

C22H45NO4P+ — CID 87062545

IUPAC[(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium
SMILESC=CCCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C22H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24,28(25,26)27)21-23(2,3)4/h5,9-10,24H,1,6-8,11-21H2,2-4H3,(H-,25,26,27)/p+1/b10-9-
InChIKeySEWFUIRZCJBHHV-KTKRTIGZSA-O
MW418.58 g/mol
LogP5.37
Rot. Bonds18

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

[(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium (PubChem CID 87062545) has the molecular formula C22H45NO4P+ and a molecular weight of 418.58 g/mol. Its IUPAC name is [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium
PubChem CID87062545
Molecular FormulaC22H45NO4P+
Molecular Weight418.58 g/mol
Exact Mass418.31
IUPAC Name[(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium
SMILESC=CCCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C22H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24,28(25,26)27)21-23(2,3)4/h5,9-10,24H,1,6-8,11-21H2,2-4H3,(H-,25,26,27)/p+1/b10-9-
InChIKeySEWFUIRZCJBHHV-KTKRTIGZSA-O
XLogP5.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.37
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)-2-hydroxy-2-phosphonotricosa-13,22-dienyl]-trimethylazanium
CID 87062450
(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium
CID 87061519
[(8Z,13Z)-2-hydroxy-2-phosphonodocosa-8,13-dienyl]-trimethylazanium
CID 87062302
[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium
CID 87062731
[(15Z,20Z)-2-hydroxy-2-phosphonotricosa-15,20-dienyl]-trimethylazanium
CID 87062637
[(7Z,16Z)-2-hydroxy-2-phosphonononadeca-7,16-dienyl]-trimethylazanium
CID 87061759
[(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
[(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium
CID 87062190
[(7Z,17Z)-2-hydroxy-2-phosphonotetracosa-7,17-dienyl]-trimethylazanium
CID 87062130
[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium
CID 87062614

Frequently Asked Questions

What is the IUPAC name of [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium?
The IUPAC name of [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium (CID 87062545) is [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium.
What is the SMILES notation for [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium?
The canonical SMILES for [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium is C=CCCC/C=C\CCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium?
The InChIKey is SEWFUIRZCJBHHV-KTKRTIGZSA-O. The full InChI is InChI=1S/C22H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24,28(25,26)27)21-23(2,3)4/h5,9-10,24H,1,6-8,11-21H2,2-4H3,(H-,25,26,27)/p+1/b10-9-.
What are the key properties of [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium?
[(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium has a molecular weight of 418.58 g/mol, XLogP of 5.37, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium is sourced from PubChem (CID 87062545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).