3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium

C18H36N3O2+ — CID 22955602

IUPAC3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium
SMILESCCC(CC(C)(C)C(=O)NCCC[N+](C)(C)C)N1CCCC1=O
InChIInChI=1S/C18H35N3O2/c1-7-15(20-12-8-10-16(20)22)14-18(2,3)17(23)19-11-9-13-21(4,5)6/h15H,7-14H2,1-6H3/p+1
InChIKeyOGDRVSHRQJIWPU-UHFFFAOYSA-O
MW326.51 g/mol
LogP2.02
Rot. Bonds9

About 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium

3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium (PubChem CID 22955602) has the molecular formula C18H36N3O2+ and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium
PubChem CID22955602
Molecular FormulaC18H36N3O2+
Molecular Weight326.51 g/mol
Exact Mass326.28
IUPAC Name3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium
SMILESCCC(CC(C)(C)C(=O)NCCC[N+](C)(C)C)N1CCCC1=O
InChIInChI=1S/C18H35N3O2/c1-7-15(20-12-8-10-16(20)22)14-18(2,3)17(23)19-11-9-13-21(4,5)6/h15H,7-14H2,1-6H3/p+1
InChIKeyOGDRVSHRQJIWPU-UHFFFAOYSA-O
XLogP2.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.02
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

(R)-5-(tert-Butyl)pyrrolidin-2-one
CID 55299063
rac-(3R,5R)-3-amino-5-tert-butylpyrrolidin-2-one hydrochloride
CID 137944800
3-(2,5-dioxopyrrolidin-1-yl)-N-[(3S)-2,2,6-trimethylheptan-3-yl]propanamide
CID 95628431
1-methyl-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]cyclopentane-1-carboxamide
CID 164636959
(3R,5R)-5-(tert-butyl)-3-fluoropyrrolidin-2-one
CID 68023713
5-Tert-butyl-3-fluoropyrrolidin-2-one
CID 77389944
(3S,5R)-5-(tert-butyl)-3-fluoropyrrolidin-2-one
CID 89542363
2-[(2s)-1-acetylpyrrolidin-2-yl]-N-methylacetamide
CID 122363545
(2S,3S)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide
CID 134922712
2-[(2R)-1-acetylpyrrolidin-2-yl]-N-methylacetamide
CID 139247575
2-Methyl-2,7-diazaspiro[4.5]decan-3-one
CID 84653133
rac-(3R,5R)-3-amino-5-tert-butylpyrrolidin-2-one
CID 137944801

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium (CID 22955602) is 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium is CCC(CC(C)(C)C(=O)NCCC[N+](C)(C)C)N1CCCC1=O.
What is the InChIKey of 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium?
The InChIKey is OGDRVSHRQJIWPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H35N3O2/c1-7-15(20-12-8-10-16(20)22)14-18(2,3)17(23)19-11-9-13-21(4,5)6/h15H,7-14H2,1-6H3/p+1.
What are the key properties of 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium?
3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium has a molecular weight of 326.51 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 22955602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).