1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride

C16H30ClN3O2 — CID 3083175

IUPAC1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.C=CN1CCCC1=O.[Cl-]
InChIInChI=1S/C10H20N2O.C6H9NO.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-2-7-5-3-4-6(7)8;/h1,6-8H2,2-5H3;2H,1,3-5H2;1H
InChIKeyWAROVFJVCBYVHY-UHFFFAOYSA-N
MW331.89 g/mol
LogP-1.47
Rot. Bonds6

About 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride

1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride (PubChem CID 3083175) has the molecular formula C16H30ClN3O2 and a molecular weight of 331.89 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
PubChem CID3083175
Molecular FormulaC16H30ClN3O2
Molecular Weight331.89 g/mol
Exact Mass331.20
IUPAC Name1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.C=CN1CCCC1=O.[Cl-]
InChIInChI=1S/C10H20N2O.C6H9NO.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-2-7-5-3-4-6(7)8;/h1,6-8H2,2-5H3;2H,1,3-5H2;1H
InChIKeyWAROVFJVCBYVHY-UHFFFAOYSA-N
XLogP-1.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The IUPAC name of 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride (CID 3083175) is 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride is C=C(C)C(=O)NCCC[N+](C)(C)C.C=CN1CCCC1=O.[Cl-].
What is the InChIKey of 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The InChIKey is WAROVFJVCBYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C6H9NO.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-2-7-5-3-4-6(7)8;/h1,6-8H2,2-5H3;2H,1,3-5H2;1H.
What are the key properties of 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride has a molecular weight of 331.89 g/mol, XLogP of -1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride is sourced from PubChem (CID 3083175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).