bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride

C44H87ClN4O3 — CID 67875788

IUPACbis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C44H86N4O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-42(49)45-36-31-39-48(3,41-47-38-30-35-44(47)51)40-32-37-46-43(50)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-41H2,1-3H3,(H-,45,46,49,50);1H
InChIKeyBWVJMGDRQWTXKK-UHFFFAOYSA-N
MW755.66 g/mol
LogP7.99
Rot. Bonds38

About bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride

bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (PubChem CID 67875788) has the molecular formula C44H87ClN4O3 and a molecular weight of 755.66 g/mol. Its IUPAC name is bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.

Molecular Properties

Compound Namebis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
PubChem CID67875788
Molecular FormulaC44H87ClN4O3
Molecular Weight755.66 g/mol
Exact Mass754.65
IUPAC Namebis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C44H86N4O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-42(49)45-36-31-39-48(3,41-47-38-30-35-44(47)51)40-32-37-46-43(50)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-41H2,1-3H3,(H-,45,46,49,50);1H
InChIKeyBWVJMGDRQWTXKK-UHFFFAOYSA-N
XLogP7.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.66
LogP ≤ 57.99
H-Bond Donors ≤ 52
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'}

Analyze bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride
CID 67875855
ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide
CID 70357841
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride
CID 67875777
4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 88604343
dimethyl-[2-[methyl-nonyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837399
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 19837413
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
dodecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093945
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837425
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride
CID 67875852

Frequently Asked Questions

What is the IUPAC name of bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The IUPAC name of bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (CID 67875788) is bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.
What is the SMILES notation for bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The canonical SMILES for bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride is CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCCCCCCCCC)CN1CCCC1=O.[Cl-].
What is the InChIKey of bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The InChIKey is BWVJMGDRQWTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N4O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-42(49)45-36-31-39-48(3,41-47-38-30-35-44(47)51)40-32-37-46-43(50)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-41H2,1-3H3,(H-,45,46,49,50);1H.
What are the key properties of bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride has a molecular weight of 755.66 g/mol, XLogP of 7.99, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride is sourced from PubChem (CID 67875788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).