(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium

C26H55NO4P+ — CID 87061519

IUPAC(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium
SMILESC=CCCCCCCCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C26H54NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28,32(29,30)31)25-27(2,3)4/h5,28H,1,6-25H2,2-4H3,(H-,29,30,31)/p+1
InChIKeyJUIFVHMQNMOIRJ-UHFFFAOYSA-O
MW476.70 g/mol
LogP7.16
Rot. Bonds23

About (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium

(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium (PubChem CID 87061519) has the molecular formula C26H55NO4P+ and a molecular weight of 476.70 g/mol. Its IUPAC name is (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium
PubChem CID87061519
Molecular FormulaC26H55NO4P+
Molecular Weight476.70 g/mol
Exact Mass476.39
IUPAC Name(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium
SMILESC=CCCCCCCCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C26H54NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28,32(29,30)31)25-27(2,3)4/h5,28H,1,6-25H2,2-4H3,(H-,29,30,31)/p+1
InChIKeyJUIFVHMQNMOIRJ-UHFFFAOYSA-O
XLogP7.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 57.16
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
[(13Z)-2-hydroxy-2-phosphonononadeca-13,18-dienyl]-trimethylazanium
CID 87062545
[(Z)-2-hydroxy-2-phosphonohenicos-19-enyl]-trimethylazanium
CID 87062391
[(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-phosphonohenicosa-9,17-dienyl]-trimethylazanium
CID 87062587
[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium
CID 87062614
[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium
CID 87063005
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401
[(Z)-2-hydroxy-2-phosphonoicos-11-enyl]-trimethylazanium
CID 87119575

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium (CID 87061519) is (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium is C=CCCCCCCCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium?
The InChIKey is JUIFVHMQNMOIRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H54NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28,32(29,30)31)25-27(2,3)4/h5,28H,1,6-25H2,2-4H3,(H-,29,30,31)/p+1.
What are the key properties of (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium?
(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium has a molecular weight of 476.70 g/mol, XLogP of 7.16, 23 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium is sourced from PubChem (CID 87061519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).