4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium

C52H97N3O5S — CID 88604343

IUPAC4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCNC(=O)CCCCCCCCCCCCCCCCC)CN1CCCC1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C45H89N3O2.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-48(3,43-47-40-35-38-45(47)50)42-36-39-46-44(49)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-43H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPEBAVKNLAFUWSI-UHFFFAOYSA-N
MW876.43 g/mol
LogP13.94
Rot. Bonds40

About 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium

4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 88604343) has the molecular formula C52H97N3O5S and a molecular weight of 876.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
PubChem CID88604343
Molecular FormulaC52H97N3O5S
Molecular Weight876.43 g/mol
Exact Mass875.71
IUPAC Name4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCNC(=O)CCCCCCCCCCCCCCCCC)CN1CCCC1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C45H89N3O2.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-48(3,43-47-40-35-38-45(47)50)42-36-39-46-44(49)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-43H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPEBAVKNLAFUWSI-UHFFFAOYSA-N
XLogP13.94
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.43
LogP ≤ 513.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium with MolForge

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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
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride
CID 67875777
N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid
CID 173388369
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 19837413
dimethyl-[2-[methyl-nonyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837399
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate
CID 11728718
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
CID 156846775
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (CID 88604343) is 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCNC(=O)CCCCCCCCCCCCCCCCC)CN1CCCC1=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is PEBAVKNLAFUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N3O2.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-48(3,43-47-40-35-38-45(47)50)42-36-39-46-44(49)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-43H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 876.43 g/mol, XLogP of 13.94, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is sourced from PubChem (CID 88604343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).