methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium

C42H85N2O+ — CID 14093938

IUPACmethyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O
InChIInChI=1S/C42H85N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44(3,41-43-38-36-37-42(43)45)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3/q+1
InChIKeyOSDFMRYQQJVHGC-UHFFFAOYSA-N
MW634.16 g/mol
LogP13.54
Rot. Bonds36

About methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium

methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 14093938) has the molecular formula C42H85N2O+ and a molecular weight of 634.16 g/mol. Its IUPAC name is methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
PubChem CID14093938
Molecular FormulaC42H85N2O+
Molecular Weight634.16 g/mol
Exact Mass633.67
IUPAC Namemethyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O
InChIInChI=1S/C42H85N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44(3,41-43-38-36-37-42(43)45)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3/q+1
InChIKeyOSDFMRYQQJVHGC-UHFFFAOYSA-N
XLogP13.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.16
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The IUPAC name of methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (CID 14093938) is methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O.
What is the InChIKey of methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is OSDFMRYQQJVHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44(3,41-43-38-36-37-42(43)45)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3/q+1.
What are the key properties of methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 634.16 g/mol, XLogP of 13.54, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is sourced from PubChem (CID 14093938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).