methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride

C36H71ClN4O3 — CID 67875777

IUPACmethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride
SMILESCCCCCCCCCCCCCC(=O)NC[N+](C)(CNC(=O)CCCCCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C36H70N4O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-27-34(41)37-31-40(3,33-39-30-26-29-36(39)43)32-38-35(42)28-25-23-21-19-17-15-13-11-9-7-5-2;/h4-33H2,1-3H3,(H-,37,38,41,42);1H
InChIKeyAPUGZYJWWYTFCA-UHFFFAOYSA-N
MW643.44 g/mol
LogP5.57
Rot. Bonds30

About methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride

methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride (PubChem CID 67875777) has the molecular formula C36H71ClN4O3 and a molecular weight of 643.44 g/mol. Its IUPAC name is methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride
PubChem CID67875777
Molecular FormulaC36H71ClN4O3
Molecular Weight643.44 g/mol
Exact Mass642.52
IUPAC Namemethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride
SMILESCCCCCCCCCCCCCC(=O)NC[N+](C)(CNC(=O)CCCCCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C36H70N4O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-27-34(41)37-31-40(3,33-39-30-26-29-36(39)43)32-38-35(42)28-25-23-21-19-17-15-13-11-9-7-5-2;/h4-33H2,1-3H3,(H-,37,38,41,42);1H
InChIKeyAPUGZYJWWYTFCA-UHFFFAOYSA-N
XLogP5.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.44
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride
CID 67875855
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
4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 88604343
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride
CID 67875852
dimethyl-[2-[methyl-nonyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837399
dodecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093945
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 19837413
N'-[(2-oxopyrrolidin-1-yl)methyl]-N'-propyloctadecanehydrazide
CID 56982229
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981

Frequently Asked Questions

What is the IUPAC name of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride?
The IUPAC name of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride (CID 67875777) is methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride.
What is the SMILES notation for methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride?
The canonical SMILES for methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride is CCCCCCCCCCCCCC(=O)NC[N+](C)(CNC(=O)CCCCCCCCCCCCC)CN1CCCC1=O.[Cl-].
What is the InChIKey of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride?
The InChIKey is APUGZYJWWYTFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N4O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-27-34(41)37-31-40(3,33-39-30-26-29-36(39)43)32-38-35(42)28-25-23-21-19-17-15-13-11-9-7-5-2;/h4-33H2,1-3H3,(H-,37,38,41,42);1H.
What are the key properties of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride?
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride has a molecular weight of 643.44 g/mol, XLogP of 5.57, 30 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[(tetradecanoylamino)methyl]azanium chloride is sourced from PubChem (CID 67875777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).