[5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium

C29H61NO5P+ — CID 88613599

IUPAC[5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(CC)OP(=O)(O)C(CO)CCC[N+](C)(C)C
InChIInChI=1S/C29H60NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29(32,7-2)35-36(33,34)28(27-31)24-23-26-30(3,4)5/h14-15,28,31-32H,6-13,16-27H2,1-5H3/p+1/b15-14-
InChIKeyJTMGNPPDBVGLSV-PFONDFGASA-O
MW534.78 g/mol
LogP7.56
Rot. Bonds25

About [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium

[5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium (PubChem CID 88613599) has the molecular formula C29H61NO5P+ and a molecular weight of 534.78 g/mol. Its IUPAC name is [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium.

Molecular Properties

Compound Name[5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium
PubChem CID88613599
Molecular FormulaC29H61NO5P+
Molecular Weight534.78 g/mol
Exact Mass534.43
IUPAC Name[5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(CC)OP(=O)(O)C(CO)CCC[N+](C)(C)C
InChIInChI=1S/C29H60NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29(32,7-2)35-36(33,34)28(27-31)24-23-26-30(3,4)5/h14-15,28,31-32H,6-13,16-27H2,1-5H3/p+1/b15-14-
InChIKeyJTMGNPPDBVGLSV-PFONDFGASA-O
XLogP7.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 123741852
[(8Z,13Z)-2-hydroxy-2-phosphonodocosa-8,13-dienyl]-trimethylazanium
CID 87062302
[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium
CID 87062731
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
[(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
[(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
[(Z)-2-hydroxy-2-phosphonohexacos-13-enyl]-trimethylazanium
CID 87062195

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium?
The IUPAC name of [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium (CID 88613599) is [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium.
What is the SMILES notation for [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium?
The canonical SMILES for [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCC(O)(CC)OP(=O)(O)C(CO)CCC[N+](C)(C)C.
What is the InChIKey of [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium?
The InChIKey is JTMGNPPDBVGLSV-PFONDFGASA-O. The full InChI is InChI=1S/C29H60NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29(32,7-2)35-36(33,34)28(27-31)24-23-26-30(3,4)5/h14-15,28,31-32H,6-13,16-27H2,1-5H3/p+1/b15-14-.
What are the key properties of [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium?
[5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium has a molecular weight of 534.78 g/mol, XLogP of 7.56, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium is sourced from PubChem (CID 88613599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).