ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide

C29H58BrN3O2 — CID 70357841

IUPACethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC)CN1CCCC1=O.[Br-]
InChIInChI=1S/C29H57N3O2.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)30-24-21-26-32(3,5-2)27-31-25-20-23-29(31)34;/h4-27H2,1-3H3;1H
InChIKeyNXZXEQQTGOWGJD-UHFFFAOYSA-N
MW560.71 g/mol
LogP3.80
Rot. Bonds23

About ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide

ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide (PubChem CID 70357841) has the molecular formula C29H58BrN3O2 and a molecular weight of 560.71 g/mol. Its IUPAC name is ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide.

Molecular Properties

Compound Nameethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide
PubChem CID70357841
Molecular FormulaC29H58BrN3O2
Molecular Weight560.71 g/mol
Exact Mass559.37
IUPAC Nameethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC)CN1CCCC1=O.[Br-]
InChIInChI=1S/C29H57N3O2.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)30-24-21-26-32(3,5-2)27-31-25-20-23-29(31)34;/h4-27H2,1-3H3;1H
InChIKeyNXZXEQQTGOWGJD-UHFFFAOYSA-N
XLogP3.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 53.80
H-Bond Donors ≤ 51
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

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
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride
CID 67875777
4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 88604343
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
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
dimethyl-[2-[methyl-nonyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837399
diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
CID 10530088
7-amino-N-[3-(2-oxopyrrolidin-1-yl)propyl]heptanamide
CID 119671569
dodecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093945
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[2-(undecanoylamino)phenyl]azanium chloride
CID 67875852

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide?
The IUPAC name of ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide (CID 70357841) is ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide.
What is the SMILES notation for ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide?
The canonical SMILES for ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC)CN1CCCC1=O.[Br-].
What is the InChIKey of ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide?
The InChIKey is NXZXEQQTGOWGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N3O2.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)30-24-21-26-32(3,5-2)27-31-25-20-23-29(31)34;/h4-27H2,1-3H3;1H.
What are the key properties of ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide?
ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide has a molecular weight of 560.71 g/mol, XLogP of 3.80, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide is sourced from PubChem (CID 70357841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).