1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium

C28H61NO5P+ — CID 54309775

IUPAC1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(CC)[N+](C)(C)C)OC
InChIInChI=1S/C28H60NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-25-27(32-6)26-34-35(30,31)28(8-2)29(3,4)5/h27-28H,7-26H2,1-6H3/p+1
InChIKeySKBLQSXWDZVWCS-UHFFFAOYSA-O
MW522.77 g/mol
LogP7.92
Rot. Bonds26

About 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium

1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium (PubChem CID 54309775) has the molecular formula C28H61NO5P+ and a molecular weight of 522.77 g/mol. Its IUPAC name is 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
PubChem CID54309775
Molecular FormulaC28H61NO5P+
Molecular Weight522.77 g/mol
Exact Mass522.43
IUPAC Name1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(CC)[N+](C)(C)C)OC
InChIInChI=1S/C28H60NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-25-27(32-6)26-34-35(30,31)28(8-2)29(3,4)5/h27-28H,7-26H2,1-6H3/p+1
InChIKeySKBLQSXWDZVWCS-UHFFFAOYSA-O
XLogP7.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
CID 152749981
1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium
CID 152749967
1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium
CID 172707943
1-[hydroxy-[(2R)-2-methoxy-3-[(6Z,12Z)-nonadeca-6,12-dienoxy]propoxy]phosphoryl]butyl-trimethylazanium
CID 152750025
1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
CID 154430342
3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
CID 152749904
[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172863920
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
1-[hydroxy-[(Z)-tetracos-17-enoxy]phosphoryl]propyl-trimethylazanium
CID 87062221
1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061827
1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium
CID 90990691
1-[[(Z)-hexadec-7-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87062105

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
The IUPAC name of 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium (CID 54309775) is 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
The canonical SMILES for 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(CC)[N+](C)(C)C)OC.
What is the InChIKey of 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
The InChIKey is SKBLQSXWDZVWCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H60NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-25-27(32-6)26-34-35(30,31)28(8-2)29(3,4)5/h27-28H,7-26H2,1-6H3/p+1.
What are the key properties of 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium has a molecular weight of 522.77 g/mol, XLogP of 7.92, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 54309775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).