[1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

C45H86NO7+ — CID 134754237

IUPAC[1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H85NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-28-25-17-15-13-11-9-7-2/h13,15,41-42H,6-12,14,16-40H2,1-5H3/p+1/b15-13+
InChIKeyNZHAFRDFQZBWQX-FYWRMAATSA-O
MW753.18 g/mol
LogP11.92
Rot. Bonds40

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

[1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134754237) has the molecular formula C45H86NO7+ and a molecular weight of 753.18 g/mol. Its IUPAC name is [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
PubChem CID134754237
Molecular FormulaC45H86NO7+
Molecular Weight753.18 g/mol
Exact Mass752.64
IUPAC Name[1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H85NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-28-25-17-15-13-11-9-7-2/h13,15,41-42H,6-12,14,16-40H2,1-5H3/p+1/b15-13+
InChIKeyNZHAFRDFQZBWQX-FYWRMAATSA-O
XLogP11.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.18
LogP ≤ 511.92
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-[(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
[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134732063

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134754237) is [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The InChIKey is NZHAFRDFQZBWQX-FYWRMAATSA-O. The full InChI is InChI=1S/C45H85NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-28-25-17-15-13-11-9-7-2/h13,15,41-42H,6-12,14,16-40H2,1-5H3/p+1/b15-13+.
What are the key properties of [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 753.18 g/mol, XLogP of 11.92, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[3-henicosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134754237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).