[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride

C36H71ClN2O5 — CID 162137996

IUPAC[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)C[NH+](C)C.[Cl-]
InChIInChI=1S/C36H70N2O5.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-35(40)42-31-29-38(34(39)33-37(3)4)30-32-43-36(41)28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-33H2,1-4H3;1H
InChIKeyGSCINEZYXMEFLX-UHFFFAOYSA-N
MW647.43 g/mol
LogP4.45
Rot. Bonds32

About [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride

[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride (PubChem CID 162137996) has the molecular formula C36H71ClN2O5 and a molecular weight of 647.43 g/mol. Its IUPAC name is [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride
PubChem CID162137996
Molecular FormulaC36H71ClN2O5
Molecular Weight647.43 g/mol
Exact Mass646.51
IUPAC Name[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)C[NH+](C)C.[Cl-]
InChIInChI=1S/C36H70N2O5.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-35(40)42-31-29-38(34(39)33-37(3)4)30-32-43-36(41)28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-33H2,1-4H3;1H
InChIKeyGSCINEZYXMEFLX-UHFFFAOYSA-N
XLogP4.45
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride?
The IUPAC name of [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride (CID 162137996) is [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride.
What is the SMILES notation for [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride?
The canonical SMILES for [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride is CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)C[NH+](C)C.[Cl-].
What is the InChIKey of [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride?
The InChIKey is GSCINEZYXMEFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O5.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-35(40)42-31-29-38(34(39)33-37(3)4)30-32-43-36(41)28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-33H2,1-4H3;1H.
What are the key properties of [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride?
[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride has a molecular weight of 647.43 g/mol, XLogP of 4.45, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride is sourced from PubChem (CID 162137996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).