[3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

C36H66NO7+ — CID 134767172

IUPAC[3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCC/C=C/CCCC
InChIInChI=1S/C36H65NO7/c1-6-8-10-12-14-16-18-20-22-24-26-34(38)43-31-32(30-42-29-28-33(36(40)41)37(3,4)5)44-35(39)27-25-23-21-19-17-15-13-11-9-7-2/h12-15,32-33H,6-11,16-31H2,1-5H3/p+1/b14-12+,15-13+
InChIKeySMKZNTNCMKVRDC-QUMQEAAQSA-O
MW624.92 g/mol
LogP8.18
Rot. Bonds30

About [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

[3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (PubChem CID 134767172) has the molecular formula C36H66NO7+ and a molecular weight of 624.92 g/mol. Its IUPAC name is [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
PubChem CID134767172
Molecular FormulaC36H66NO7+
Molecular Weight624.92 g/mol
Exact Mass624.48
IUPAC Name[3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCC/C=C/CCCC
InChIInChI=1S/C36H65NO7/c1-6-8-10-12-14-16-18-20-22-24-26-34(38)43-31-32(30-42-29-28-33(36(40)41)37(3,4)5)44-35(39)27-25-23-21-19-17-15-13-11-9-7-2/h12-15,32-33H,6-11,16-31H2,1-5H3/p+1/b14-12+,15-13+
InChIKeySMKZNTNCMKVRDC-QUMQEAAQSA-O
XLogP8.18
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 58.18
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-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
CID 134767095
[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-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
[1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134775738

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
The IUPAC name of [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (CID 134767172) is [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
The canonical SMILES for [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is CCCC/C=C/CCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCC/C=C/CCCC.
What is the InChIKey of [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
The InChIKey is SMKZNTNCMKVRDC-QUMQEAAQSA-O. The full InChI is InChI=1S/C36H65NO7/c1-6-8-10-12-14-16-18-20-22-24-26-34(38)43-31-32(30-42-29-28-33(36(40)41)37(3,4)5)44-35(39)27-25-23-21-19-17-15-13-11-9-7-2/h12-15,32-33H,6-11,16-31H2,1-5H3/p+1/b14-12+,15-13+.
What are the key properties of [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
[3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium has a molecular weight of 624.92 g/mol, XLogP of 8.18, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 134767172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).