1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium

C29H61NO3P+ — CID 90990691

IUPAC1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC=CCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C29H60NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-34(31,32)29(7-2)30(3,4)5/h20-21,29H,6-19,22-28H2,1-5H3/p+1
InChIKeySULCHFTYBMKQIV-UHFFFAOYSA-O
MW502.79 g/mol
LogP9.62
Rot. Bonds25

About 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium

1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium (PubChem CID 90990691) has the molecular formula C29H61NO3P+ and a molecular weight of 502.79 g/mol. Its IUPAC name is 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium
PubChem CID90990691
Molecular FormulaC29H61NO3P+
Molecular Weight502.79 g/mol
Exact Mass502.44
IUPAC Name1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC=CCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C29H60NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-34(31,32)29(7-2)30(3,4)5/h20-21,29H,6-19,22-28H2,1-5H3/p+1
InChIKeySULCHFTYBMKQIV-UHFFFAOYSA-O
XLogP9.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 59.62
H-Bond Donors ≤ 51
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

1-[hydroxy-[(Z)-tetracos-17-enoxy]phosphoryl]propyl-trimethylazanium
CID 87062221
1-[[(Z)-hexadec-7-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87062105
1-[hydroxy(tetracos-14-enoxy)phosphoryl]propyl-trimethylazanium
CID 91458811
1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061827
1-[docosa-10,16-dienoxy(hydroxy)phosphoryl]propyl-trimethylazanium
CID 91390682
1-[hydroxy(icos-4-enoxy)phosphoryl]propyl-trimethylazanium
CID 91148940
1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061736
1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium
CID 90734113
1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062871
1-[hydroxy-[(Z)-tricos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062275
1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062383
1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
CID 91227378

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium?
The IUPAC name of 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium (CID 90990691) is 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium?
The canonical SMILES for 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium is CCCCCCCCCCCCCCC=CCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C.
What is the InChIKey of 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium?
The InChIKey is SULCHFTYBMKQIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H60NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-34(31,32)29(7-2)30(3,4)5/h20-21,29H,6-19,22-28H2,1-5H3/p+1.
What are the key properties of 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium?
1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium has a molecular weight of 502.79 g/mol, XLogP of 9.62, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 90990691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).