2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C39H79NO7P+ — CID 138177620

IUPAC2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40(3,4)5)36-44-34-31-29-27-25-23-19-17-15-13-11-9-7-2/h13,15,38H,6-12,14,16-37H2,1-5H3/p+1/b15-13-
InChIKeyIJXOEVOZQNPMRB-SQFISAMPSA-O
MW705.04 g/mol
LogP11.10
Rot. Bonds37

About 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138177620) has the molecular formula C39H79NO7P+ and a molecular weight of 705.04 g/mol. Its IUPAC name is 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138177620
Molecular FormulaC39H79NO7P+
Molecular Weight705.04 g/mol
Exact Mass704.56
IUPAC Name2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40(3,4)5)36-44-34-31-29-27-25-23-19-17-15-13-11-9-7-2/h13,15,38H,6-12,14,16-37H2,1-5H3/p+1/b15-13-
InChIKeyIJXOEVOZQNPMRB-SQFISAMPSA-O
XLogP11.10
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-3-hexadecoxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923737
2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165250268
2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165261749
2-[[2-heptadecanoyloxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165250822
2-[[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165222805
2-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138311375
2-[[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165233072
2-[[2-docosanoyloxy-3-[(Z)-docos-13-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201824
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tricosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165307611
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165238616
2-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-nonoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165310192
2-[[2-heptacosanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165225874

Frequently Asked Questions

What is the IUPAC name of 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138177620) is 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IJXOEVOZQNPMRB-SQFISAMPSA-O. The full InChI is InChI=1S/C39H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40(3,4)5)36-44-34-31-29-27-25-23-19-17-15-13-11-9-7-2/h13,15,38H,6-12,14,16-37H2,1-5H3/p+1/b15-13-.
What are the key properties of 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 705.04 g/mol, XLogP of 11.10, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138177620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).