[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

C33H68NO5P — CID 172863920

IUPAC[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC
InChIInChI=1S/C33H68NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38-30-32(37-6)31-39-40(35,36)33(8-2)34(3,4)5/h17-18,32-33H,7-16,19-31H2,1-6H3/b18-17-/t32-,33?/m1/s1
InChIKeyZSNIFMBNQJWVHF-SVJPCOBJSA-N
MW589.88 g/mol
LogP9.02
Rot. Bonds30

About [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (PubChem CID 172863920) has the molecular formula C33H68NO5P and a molecular weight of 589.88 g/mol. Its IUPAC name is [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

Molecular Properties

Compound Name[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
PubChem CID172863920
Molecular FormulaC33H68NO5P
Molecular Weight589.88 g/mol
Exact Mass589.48
IUPAC Name[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC
InChIInChI=1S/C33H68NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38-30-32(37-6)31-39-40(35,36)33(8-2)34(3,4)5/h17-18,32-33H,7-16,19-31H2,1-6H3/b18-17-/t32-,33?/m1/s1
InChIKeyZSNIFMBNQJWVHF-SVJPCOBJSA-N
XLogP9.02
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.88
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172782431
[(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
CID 172805841
[(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
CID 172714363
[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172823010
[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172681849
[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172711889
1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
CID 152749981
1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate
CID 172714461
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
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
The IUPAC name of [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (CID 172863920) is [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.
What is the SMILES notation for [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
The canonical SMILES for [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is CCCCCCCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC.
What is the InChIKey of [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
The InChIKey is ZSNIFMBNQJWVHF-SVJPCOBJSA-N. The full InChI is InChI=1S/C33H68NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38-30-32(37-6)31-39-40(35,36)33(8-2)34(3,4)5/h17-18,32-33H,7-16,19-31H2,1-6H3/b18-17-/t32-,33?/m1/s1.
What are the key properties of [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate has a molecular weight of 589.88 g/mol, XLogP of 9.02, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is sourced from PubChem (CID 172863920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).