methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride

C51H102Cl2N4O2 — CID 19837423

IUPACmethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-]
InChIInChI=1S/C51H102N4O2.2ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-54(3,48-52-42-37-40-50(52)56)46-39-47-55(4,49-53-43-38-41-51(53)57)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h5-49H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyULULTVYLOCJWFR-UHFFFAOYSA-L
MW874.31 g/mol
LogP7.96
Rot. Bonds42

About methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride

methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (PubChem CID 19837423) has the molecular formula C51H102Cl2N4O2 and a molecular weight of 874.31 g/mol. Its IUPAC name is methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.

Molecular Properties

Compound Namemethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
PubChem CID19837423
Molecular FormulaC51H102Cl2N4O2
Molecular Weight874.31 g/mol
Exact Mass872.74
IUPAC Namemethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-]
InChIInChI=1S/C51H102N4O2.2ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-54(3,48-52-42-37-40-50(52)56)46-39-47-55(4,49-53-43-38-41-51(53)57)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h5-49H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyULULTVYLOCJWFR-UHFFFAOYSA-L
XLogP7.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.31
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The IUPAC name of methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (CID 19837423) is methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.
What is the SMILES notation for methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The canonical SMILES for methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is CCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-].
What is the InChIKey of methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The InChIKey is ULULTVYLOCJWFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H102N4O2.2ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-54(3,48-52-42-37-40-50(52)56)46-39-47-55(4,49-53-43-38-41-51(53)57)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h5-49H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride has a molecular weight of 874.31 g/mol, XLogP of 7.96, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is sourced from PubChem (CID 19837423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).