bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride

C39H80ClN3O3 — CID 166487548

IUPACbis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(CCO)CCNC(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C39H79N3O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(44)40-32-34-42(3,36-37-43)35-33-41-39(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-37H2,1-3H3,(H-,40,41,44,45);1H
InChIKeyNBACMKQFSMOBOA-UHFFFAOYSA-N
MW674.54 g/mol
LogP6.62
Rot. Bonds36

About bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride

bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride (PubChem CID 166487548) has the molecular formula C39H80ClN3O3 and a molecular weight of 674.54 g/mol. Its IUPAC name is bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride.

Molecular Properties

Compound Namebis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
PubChem CID166487548
Molecular FormulaC39H80ClN3O3
Molecular Weight674.54 g/mol
Exact Mass673.59
IUPAC Namebis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(CCO)CCNC(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C39H79N3O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(44)40-32-34-42(3,36-37-43)35-33-41-39(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-37H2,1-3H3,(H-,40,41,44,45);1H
InChIKeyNBACMKQFSMOBOA-UHFFFAOYSA-N
XLogP6.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 56.62
H-Bond Donors ≤ 53
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

diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
CID 10530088
4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
CID 87792486
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
N-(2-hydroxyethyl)heptadecanamide
CID 14455158
N-(2-hydroxyethyl)pentacosanamide
CID 14455162
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139

Frequently Asked Questions

What is the IUPAC name of bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride?
The IUPAC name of bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride (CID 166487548) is bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride.
What is the SMILES notation for bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride?
The canonical SMILES for bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride is CCCCCCCCCCCCCCCC(=O)NCC[N+](C)(CCO)CCNC(=O)CCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride?
The InChIKey is NBACMKQFSMOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79N3O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(44)40-32-34-42(3,36-37-43)35-33-41-39(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-37H2,1-3H3,(H-,40,41,44,45);1H.
What are the key properties of bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride?
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride has a molecular weight of 674.54 g/mol, XLogP of 6.62, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride is sourced from PubChem (CID 166487548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).