2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C37H71NO8P+ — CID 134723260

IUPAC2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C37H70NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h19-20,24,26,35H,6-18,21-23,25,27-34H2,1-5H3/p+1/b20-19+,26-24+
InChIKeyCBWPKJFXWMFATR-HBKNZFIXSA-O
MW688.95 g/mol
LogP9.63
Rot. Bonds33

About 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134723260) has the molecular formula C37H71NO8P+ and a molecular weight of 688.95 g/mol. Its IUPAC name is 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134723260
Molecular FormulaC37H71NO8P+
Molecular Weight688.95 g/mol
Exact Mass688.49
IUPAC Name2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C37H70NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h19-20,24,26,35H,6-18,21-23,25,27-34H2,1-5H3/p+1/b20-19+,26-24+
InChIKeyCBWPKJFXWMFATR-HBKNZFIXSA-O
XLogP9.63
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[2-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134730218
2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134717379
2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134756062
2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134719893
2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134728701
2-[hydroxy-[3-nonadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134720665
2-[[3-docosanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134776904
2-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134723327
2-[hydroxy-[2-[(4Z,7Z)-icosa-4,7-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761256
2-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134744064
2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134740342
2-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134751146

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134723260) is 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CBWPKJFXWMFATR-HBKNZFIXSA-O. The full InChI is InChI=1S/C37H70NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h19-20,24,26,35H,6-18,21-23,25,27-34H2,1-5H3/p+1/b20-19+,26-24+.
What are the key properties of 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 688.95 g/mol, XLogP of 9.63, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134723260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).