2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C35H71NO7P+ — CID 165250268

IUPAC2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(37)43-34(33-42-44(38,39)41-31-29-36(3,4)5)32-40-30-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,34H,6-11,13,15-33H2,1-5H3/p+1/b14-12-
InChIKeyLQPUSRFZFSKLOB-OWBHPGMISA-O
MW648.93 g/mol
LogP9.54
Rot. Bonds33

About 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165250268) has the molecular formula C35H71NO7P+ and a molecular weight of 648.93 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID165250268
Molecular FormulaC35H71NO7P+
Molecular Weight648.93 g/mol
Exact Mass648.50
IUPAC Name2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(37)43-34(33-42-44(38,39)41-31-29-36(3,4)5)32-40-30-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,34H,6-11,13,15-33H2,1-5H3/p+1/b14-12-
InChIKeyLQPUSRFZFSKLOB-OWBHPGMISA-O
XLogP9.54
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 59.54
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'}

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Related Compounds

2-[[(2R)-3-hexadecoxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923737
2-[[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138177620
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)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165257289
2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313890
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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165250268) is 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LQPUSRFZFSKLOB-OWBHPGMISA-O. The full InChI is InChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(37)43-34(33-42-44(38,39)41-31-29-36(3,4)5)32-40-30-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,34H,6-11,13,15-33H2,1-5H3/p+1/b14-12-.
What are the key properties of 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 648.93 g/mol, XLogP of 9.54, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-[(Z)-tetradec-9-enoyl]oxy-3-tridecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165250268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).