di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium

C47H94NO3+ — CID 175475565

IUPACdi(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium
SMILESCCCCCCCCCCCCCCCC(=O)[N+](CCO)(CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H94NO3/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-46(50)48(44-45-49,43-40-37-34-31-28-21-18-15-12-9-6-3)47(51)42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h49H,4-45H2,1-3H3/q+1
InChIKeyFIGFFGINXCCIRJ-UHFFFAOYSA-N
MW721.27 g/mol
LogP15.12
Rot. Bonds42

About di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium

di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium (PubChem CID 175475565) has the molecular formula C47H94NO3+ and a molecular weight of 721.27 g/mol. Its IUPAC name is di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium.

Molecular Properties

Compound Namedi(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium
PubChem CID175475565
Molecular FormulaC47H94NO3+
Molecular Weight721.27 g/mol
Exact Mass720.72
IUPAC Namedi(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium
SMILESCCCCCCCCCCCCCCCC(=O)[N+](CCO)(CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H94NO3/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-46(50)48(44-45-49,43-40-37-34-31-28-21-18-15-12-9-6-3)47(51)42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h49H,4-45H2,1-3H3/q+1
InChIKeyFIGFFGINXCCIRJ-UHFFFAOYSA-N
XLogP15.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.27
LogP ≤ 515.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023
4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride
CID 141076964
tributyl(tetradecanoyl)azanium
CID 14993044
di(dodecanoyl)-dimethylazanium
CID 46207720
tributyl(icosanoyl)azanium bromide
CID 88521917
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
ethyl-tri(octanoyl)azanium
CID 88828447
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
CID 175564628
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944

Frequently Asked Questions

What is the IUPAC name of di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium?
The IUPAC name of di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium (CID 175475565) is di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium.
What is the SMILES notation for di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium?
The canonical SMILES for di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium is CCCCCCCCCCCCCCCC(=O)[N+](CCO)(CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium?
The InChIKey is FIGFFGINXCCIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94NO3/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-46(50)48(44-45-49,43-40-37-34-31-28-21-18-15-12-9-6-3)47(51)42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h49H,4-45H2,1-3H3/q+1.
What are the key properties of di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium?
di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium has a molecular weight of 721.27 g/mol, XLogP of 15.12, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium is sourced from PubChem (CID 175475565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).