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

C51H102N4O2+2 — CID 19837424

IUPACmethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O)CN1CCCC1=O
InChIInChI=1S/C51H102N4O2/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/q+2
InChIKeyDBJOBZAYKWNGLL-UHFFFAOYSA-N
MW803.40 g/mol
LogP13.95
Rot. Bonds42

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

methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 19837424) has the molecular formula C51H102N4O2+2 and a molecular weight of 803.40 g/mol. Its IUPAC name is methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
PubChem CID19837424
Molecular FormulaC51H102N4O2+2
Molecular Weight803.40 g/mol
Exact Mass802.80
IUPAC Namemethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O)CN1CCCC1=O
InChIInChI=1S/C51H102N4O2/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/q+2
InChIKeyDBJOBZAYKWNGLL-UHFFFAOYSA-N
XLogP13.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.40
LogP ≤ 513.95
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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Related Compounds

Cetyl pyrrolidonylmethyl dimonium chloride
CID 14093940
Hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093939
Bissuccinimidododecane
CID 19044899
Bissuccinimidodecane
CID 22101699
Bissuccinimidooctane
CID 22101701
octadecyldimethyl N-[(2-pyrrolidonyl) methyl]ammonium chloride
CID 14093935
Dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 14093936
Methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093937
Methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 14093938
Decyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093941
Decyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 14093942
Didecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093943

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?
The IUPAC name of methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (CID 19837424) is methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O)CN1CCCC1=O.
What is the InChIKey of methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is DBJOBZAYKWNGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H102N4O2/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/q+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?
methyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 803.40 g/mol, XLogP of 13.95, 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 is sourced from PubChem (CID 19837424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).