2,3-di(hexadecanoyloxy)propyl-trimethylazanium

C38H76NO4+ — CID 10232615

IUPAC2,3-di(hexadecanoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40)42-35-36(34-39(3,4)5)43-38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/q+1
InChIKeyPBIYEBPNYDHBDF-UHFFFAOYSA-N
MW611.03 g/mol
LogP11.11
Rot. Bonds33

About 2,3-di(hexadecanoyloxy)propyl-trimethylazanium

2,3-di(hexadecanoyloxy)propyl-trimethylazanium (PubChem CID 10232615) has the molecular formula C38H76NO4+ and a molecular weight of 611.03 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl-trimethylazanium.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propyl-trimethylazanium
PubChem CID10232615
Molecular FormulaC38H76NO4+
Molecular Weight611.03 g/mol
Exact Mass610.58
IUPAC Name2,3-di(hexadecanoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40)42-35-36(34-39(3,4)5)43-38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/q+1
InChIKeyPBIYEBPNYDHBDF-UHFFFAOYSA-N
XLogP11.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexadecanoyloxy)propyl-trimethylazanium?
The IUPAC name of 2,3-di(hexadecanoyloxy)propyl-trimethylazanium (CID 10232615) is 2,3-di(hexadecanoyloxy)propyl-trimethylazanium.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl-trimethylazanium?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl-trimethylazanium?
The InChIKey is PBIYEBPNYDHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40)42-35-36(34-39(3,4)5)43-38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/q+1.
What are the key properties of 2,3-di(hexadecanoyloxy)propyl-trimethylazanium?
2,3-di(hexadecanoyloxy)propyl-trimethylazanium has a molecular weight of 611.03 g/mol, XLogP of 11.11, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propyl-trimethylazanium is sourced from PubChem (CID 10232615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).