[(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium

C21H43NO4P+ — CID 87061630

IUPAC[(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium
SMILESCCCCCC/C=C\CCC/C=C\CCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C21H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,27(24,25)26)20-22(2,3)4/h10-11,15-16,23H,5-9,12-14,17-20H2,1-4H3,(H-,24,25,26)/p+1/b11-10-,16-15-
InChIKeyIFWCPBKEUVHDHX-NVNPYIFYSA-O
MW404.55 g/mol
LogP4.98
Rot. Bonds16

About [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium

[(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium (PubChem CID 87061630) has the molecular formula C21H43NO4P+ and a molecular weight of 404.55 g/mol. Its IUPAC name is [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium
PubChem CID87061630
Molecular FormulaC21H43NO4P+
Molecular Weight404.55 g/mol
Exact Mass404.29
IUPAC Name[(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium
SMILESCCCCCC/C=C\CCC/C=C\CCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C21H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,27(24,25)26)20-22(2,3)4/h10-11,15-16,23H,5-9,12-14,17-20H2,1-4H3,(H-,24,25,26)/p+1/b11-10-,16-15-
InChIKeyIFWCPBKEUVHDHX-NVNPYIFYSA-O
XLogP4.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.98
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

[(6Z,11Z)-2-hydroxy-2-phosphonopentacosa-6,11-dienyl]-trimethylazanium
CID 87062848
[(6Z,11Z)-2-hydroxy-2-phosphonononadeca-6,11-dienyl]-trimethylazanium
CID 87062866
[(6Z,15Z)-2-hydroxy-2-phosphonohexacosa-6,15-dienyl]-trimethylazanium
CID 87062583
[(6Z,14Z)-2-hydroxy-2-phosphonohexacosa-6,14-dienyl]-trimethylazanium
CID 87061654
[(6Z,14Z)-2-hydroxy-2-phosphonotetracosa-6,14-dienyl]-trimethylazanium
CID 87062907
[(8Z,13Z)-2-hydroxy-2-phosphonodocosa-8,13-dienyl]-trimethylazanium
CID 87062302
[(13Z,18Z)-2-hydroxy-2-phosphonohexacosa-13,18-dienyl]-trimethylazanium
CID 87062731
[(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
[(6Z,18Z)-2-hydroxy-2-phosphonotricosa-6,18-dienyl]-trimethylazanium
CID 87062480
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401

Frequently Asked Questions

What is the IUPAC name of [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium?
The IUPAC name of [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium (CID 87061630) is [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium.
What is the SMILES notation for [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium?
The canonical SMILES for [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium is CCCCCC/C=C\CCC/C=C\CCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium?
The InChIKey is IFWCPBKEUVHDHX-NVNPYIFYSA-O. The full InChI is InChI=1S/C21H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,27(24,25)26)20-22(2,3)4/h10-11,15-16,23H,5-9,12-14,17-20H2,1-4H3,(H-,24,25,26)/p+1/b11-10-,16-15-.
What are the key properties of [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium?
[(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium has a molecular weight of 404.55 g/mol, XLogP of 4.98, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,11Z)-2-hydroxy-2-phosphonooctadeca-6,11-dienyl]-trimethylazanium is sourced from PubChem (CID 87061630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).