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

C34H67ClN4O3 — CID 67875855

IUPACmethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C34H66N4O3.ClH/c1-4-6-8-10-12-14-16-18-23-32(39)35-26-21-29-38(3,31-37-28-20-25-34(37)41)30-22-27-36-33(40)24-19-17-15-13-11-9-7-5-2;/h4-31H2,1-3H3,(H-,35,36,39,40);1H
InChIKeyZYIWGHOYYSTIKH-UHFFFAOYSA-N
MW615.39 g/mol
LogP4.09
Rot. Bonds28

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

methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride (PubChem CID 67875855) has the molecular formula C34H67ClN4O3 and a molecular weight of 615.39 g/mol. Its IUPAC name is methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride
PubChem CID67875855
Molecular FormulaC34H67ClN4O3
Molecular Weight615.39 g/mol
Exact Mass614.49
IUPAC Namemethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C34H66N4O3.ClH/c1-4-6-8-10-12-14-16-18-23-32(39)35-26-21-29-38(3,31-37-28-20-25-34(37)41)30-22-27-36-33(40)24-19-17-15-13-11-9-7-5-2;/h4-31H2,1-3H3,(H-,35,36,39,40);1H
InChIKeyZYIWGHOYYSTIKH-UHFFFAOYSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.39
LogP ≤ 54.09
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'}

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Related Compounds

bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 67875788
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 methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride?
The IUPAC name of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride (CID 67875855) is methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride.
What is the SMILES notation for methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride?
The canonical SMILES for methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride is CCCCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCCCC)CN1CCCC1=O.[Cl-].
What is the InChIKey of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride?
The InChIKey is ZYIWGHOYYSTIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N4O3.ClH/c1-4-6-8-10-12-14-16-18-23-32(39)35-26-21-29-38(3,31-37-28-20-25-34(37)41)30-22-27-36-33(40)24-19-17-15-13-11-9-7-5-2;/h4-31H2,1-3H3,(H-,35,36,39,40);1H.
What are the key properties of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride?
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride has a molecular weight of 615.39 g/mol, XLogP of 4.09, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride is sourced from PubChem (CID 67875855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).