[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium

C42H82NO7+ — CID 132999865

IUPAC[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H81NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-40(44)49-37-38(36-48-35-34-39(42(46)47)43(3,4)5)50-41(45)33-31-29-26-13-11-9-7-2/h38-39H,6-37H2,1-5H3/p+1
InChIKeyYPEPGQLMMZBYMX-UHFFFAOYSA-O
MW713.12 g/mol
LogP10.97
Rot. Bonds38

About [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium

[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium (PubChem CID 132999865) has the molecular formula C42H82NO7+ and a molecular weight of 713.12 g/mol. Its IUPAC name is [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium
PubChem CID132999865
Molecular FormulaC42H82NO7+
Molecular Weight713.12 g/mol
Exact Mass712.61
IUPAC Name[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H81NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-40(44)49-37-38(36-48-35-34-39(42(46)47)43(3,4)5)50-41(45)33-31-29-26-13-11-9-7-2/h38-39H,6-37H2,1-5H3/p+1
InChIKeyYPEPGQLMMZBYMX-UHFFFAOYSA-O
XLogP10.97
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.12
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium
CID 138126428
[1-carboxy-3-(3-decanoyloxy-2-henicosanoyloxypropoxy)propyl]-trimethylazanium
CID 133008491
[1-carboxy-3-(3-dodecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
CID 133012323
[1-carboxy-3-[2,3-di(pentadecanoyloxy)propoxy]propyl]-trimethylazanium
CID 133002517
[1-carboxy-3-(2-hexadecanoyloxy-3-undecanoyloxypropoxy)propyl]-trimethylazanium
CID 133003221
[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium
CID 133002653
[1-carboxy-3-(3-octanoyloxy-2-tetradecanoyloxypropoxy)propyl]-trimethylazanium
CID 138259593
[1-carboxy-3-(2-docosanoyloxy-3-octanoyloxypropoxy)propyl]-trimethylazanium
CID 138306565
[1-carboxy-3-(3-heptanoyloxy-2-icosanoyloxypropoxy)propyl]-trimethylazanium
CID 138284271
[1-carboxy-3-(2-pentadecanoyloxy-3-tridecanoyloxypropoxy)propyl]-trimethylazanium
CID 133002505
[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
CID 133012371
[1-carboxy-3-(3-decanoyloxy-2-tricosanoyloxypropoxy)propyl]-trimethylazanium
CID 133011039

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium (CID 132999865) is [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC.
What is the InChIKey of [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium?
The InChIKey is YPEPGQLMMZBYMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H81NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-40(44)49-37-38(36-48-35-34-39(42(46)47)43(3,4)5)50-41(45)33-31-29-26-13-11-9-7-2/h38-39H,6-37H2,1-5H3/p+1.
What are the key properties of [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium?
[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium has a molecular weight of 713.12 g/mol, XLogP of 10.97, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium is sourced from PubChem (CID 132999865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).