2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium

C27H54N4O2+2 — CID 19837413

IUPAC2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(CC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O
InChIInChI=1S/C27H54N4O2/c1-5-6-7-8-9-10-11-12-13-14-21-31(4,25-29-20-16-18-27(29)33)23-22-30(2,3)24-28-19-15-17-26(28)32/h5-25H2,1-4H3/q+2
InChIKeyCEPKSELRIUSTJH-UHFFFAOYSA-N
MW466.76 g/mol
LogP4.59
Rot. Bonds18

About 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium

2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 19837413) has the molecular formula C27H54N4O2+2 and a molecular weight of 466.76 g/mol. Its IUPAC name is 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Name2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
PubChem CID19837413
Molecular FormulaC27H54N4O2+2
Molecular Weight466.76 g/mol
Exact Mass466.42
IUPAC Name2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(CC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O
InChIInChI=1S/C27H54N4O2/c1-5-6-7-8-9-10-11-12-13-14-21-31(4,25-29-20-16-18-27(29)33)23-22-30(2,3)24-28-19-15-17-26(28)32/h5-25H2,1-4H3/q+2
InChIKeyCEPKSELRIUSTJH-UHFFFAOYSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.59
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

dimethyl-[2-[methyl-nonyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837399
dodecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093945
dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837425
dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-(4-tetradecoxybutyl)azanium chloride
CID 67875719
bis[3-(hexadecanoylamino)propyl]-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 67875788
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride
CID 67875855
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
CID 67875856
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
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
trimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 3038567

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The IUPAC name of 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (CID 19837413) is 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is CCCCCCCCCCCC[N+](C)(CC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.
What is the InChIKey of 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is CEPKSELRIUSTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N4O2/c1-5-6-7-8-9-10-11-12-13-14-21-31(4,25-29-20-16-18-27(29)33)23-22-30(2,3)24-28-19-15-17-26(28)32/h5-25H2,1-4H3/q+2.
What are the key properties of 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 466.76 g/mol, XLogP of 4.59, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is sourced from PubChem (CID 19837413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).