2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C33H67NO7P+ — CID 165257289

IUPAC2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C33H66NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-28-38-30-32(41-33(35)26-24-22-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h15-16,32H,6-14,17-31H2,1-5H3/p+1/b16-15-
InChIKeyMSSBAZBVPWZAAW-NXVVXOECSA-O
MW620.87 g/mol
LogP8.76
Rot. Bonds31

About 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165257289) has the molecular formula C33H67NO7P+ and a molecular weight of 620.87 g/mol. Its IUPAC name is 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165257289
Molecular FormulaC33H67NO7P+
Molecular Weight620.87 g/mol
Exact Mass620.46
IUPAC Name2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C33H66NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-28-38-30-32(41-33(35)26-24-22-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h15-16,32H,6-14,17-31H2,1-5H3/p+1/b16-15-
InChIKeyMSSBAZBVPWZAAW-NXVVXOECSA-O
XLogP8.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 58.76
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)-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
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
2-[[3-dodecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201783
2-[[(2R)-3-heptadecoxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313914
2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165267916

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165257289) is 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC.
What is the InChIKey of 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MSSBAZBVPWZAAW-NXVVXOECSA-O. The full InChI is InChI=1S/C33H66NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-28-38-30-32(41-33(35)26-24-22-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h15-16,32H,6-14,17-31H2,1-5H3/p+1/b16-15-.
What are the key properties of 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 620.87 g/mol, XLogP of 8.76, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).