[1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium

C35H66NO7+ — CID 134767095

IUPAC[1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCC
InChIInChI=1S/C35H65NO7/c1-6-8-10-12-14-16-17-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-15-13-11-9-7-2/h12,14,31-32H,6-11,13,15-30H2,1-5H3/p+1/b14-12+
InChIKeySLSMBAZOWRFGGS-WYMLVPIESA-O
MW612.91 g/mol
LogP8.02
Rot. Bonds30

About [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134767095) has the molecular formula C35H66NO7+ and a molecular weight of 612.91 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
PubChem CID134767095
Molecular FormulaC35H66NO7+
Molecular Weight612.91 g/mol
Exact Mass612.48
IUPAC Name[1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCC
InChIInChI=1S/C35H65NO7/c1-6-8-10-12-14-16-17-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-15-13-11-9-7-2/h12,14,31-32H,6-11,13,15-30H2,1-5H3/p+1/b14-12+
InChIKeySLSMBAZOWRFGGS-WYMLVPIESA-O
XLogP8.02
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.91
LogP ≤ 58.02
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138240975
[1-carboxy-3-[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138250980
[1-carboxy-3-[3-docosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138220845
[1-carboxy-3-[2-[(Z)-tetradec-9-enoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium
CID 138127900
[1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134754237
[1-carboxy-3-[3-[(E)-tetradec-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134766050
[1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134727678
[1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134726085
[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134726573
[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 138146052
[1-carboxy-3-[2-hexadecanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134746084
[1-carboxy-3-[3-pentacosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138273703

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium (CID 134767095) is [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?
The InChIKey is SLSMBAZOWRFGGS-WYMLVPIESA-O. The full InChI is InChI=1S/C35H65NO7/c1-6-8-10-12-14-16-17-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-15-13-11-9-7-2/h12,14,31-32H,6-11,13,15-30H2,1-5H3/p+1/b14-12+.
What are the key properties of [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 612.91 g/mol, XLogP of 8.02, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134767095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).