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

C40H63ClN4O3 — CID 67875852

IUPACmethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride
SMILESCCCCCCCCCCC(=O)Nc1ccccc1[N+](C)(CN1CCCC1=O)c1ccccc1NC(=O)CCCCCCCCCC.[Cl-]
InChIInChI=1S/C40H62N4O3.ClH/c1-4-6-8-10-12-14-16-18-29-38(45)41-34-25-20-22-27-36(34)44(3,33-43-32-24-31-40(43)47)37-28-23-21-26-35(37)42-39(46)30-19-17-15-13-11-9-7-5-2;/h20-23,25-28H,4-19,24,29-33H2,1-3H3,(H-,41,42,45,46);1H
InChIKeyJKSIDGVFKMXKEZ-UHFFFAOYSA-N
MW683.42 g/mol
LogP7.48
Rot. Bonds24

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

methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride (PubChem CID 67875852) has the molecular formula C40H63ClN4O3 and a molecular weight of 683.42 g/mol. Its IUPAC name is methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride
PubChem CID67875852
Molecular FormulaC40H63ClN4O3
Molecular Weight683.42 g/mol
Exact Mass682.46
IUPAC Namemethyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride
SMILESCCCCCCCCCCC(=O)Nc1ccccc1[N+](C)(CN1CCCC1=O)c1ccccc1NC(=O)CCCCCCCCCC.[Cl-]
InChIInChI=1S/C40H62N4O3.ClH/c1-4-6-8-10-12-14-16-18-29-38(45)41-34-25-20-22-27-36(34)44(3,33-43-32-24-31-40(43)47)37-28-23-21-26-35(37)42-39(46)30-19-17-15-13-11-9-7-5-2;/h20-23,25-28H,4-19,24,29-33H2,1-3H3,(H-,41,42,45,46);1H
InChIKeyJKSIDGVFKMXKEZ-UHFFFAOYSA-N
XLogP7.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.42
LogP ≤ 57.48
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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Frequently Asked Questions

What is the IUPAC name of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride?
The IUPAC name of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride (CID 67875852) is methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride.
What is the SMILES notation for methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride?
The canonical SMILES for methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride is CCCCCCCCCCC(=O)Nc1ccccc1[N+](C)(CN1CCCC1=O)c1ccccc1NC(=O)CCCCCCCCCC.[Cl-].
What is the InChIKey of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride?
The InChIKey is JKSIDGVFKMXKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O3.ClH/c1-4-6-8-10-12-14-16-18-29-38(45)41-34-25-20-22-27-36(34)44(3,33-43-32-24-31-40(43)47)37-28-23-21-26-35(37)42-39(46)30-19-17-15-13-11-9-7-5-2;/h20-23,25-28H,4-19,24,29-33H2,1-3H3,(H-,41,42,45,46);1H.
What are the key properties of methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride?
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride has a molecular weight of 683.42 g/mol, XLogP of 7.48, 24 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[2-(undecanoylamino)phenyl]azanium chloride is sourced from PubChem (CID 67875852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).