trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium

C9H17N2O+ — CID 58870905

IUPACtrimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
SMILESC=CC(=O)N1CCC1[N+](C)(C)C
InChIInChI=1S/C9H17N2O/c1-5-9(12)10-7-6-8(10)11(2,3)4/h5,8H,1,6-7H2,2-4H3/q+1
InChIKeyYUSDCXGOBSGZIH-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.44
Rot. Bonds2

About trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium

trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium (PubChem CID 58870905) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
PubChem CID58870905
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Nametrimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
SMILESC=CC(=O)N1CCC1[N+](C)(C)C
InChIInChI=1S/C9H17N2O/c1-5-9(12)10-7-6-8(10)11(2,3)4/h5,8H,1,6-7H2,2-4H3/q+1
InChIKeyYUSDCXGOBSGZIH-UHFFFAOYSA-N
XLogP0.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-prop-2-enoylpyrrolidine-3-carboxylic acid
CID 79364112
1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
CID 171103693
1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577549
1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577266
1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577653
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
1-(2-propan-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 14549802
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one
CID 135045245
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
1-[(2R)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 45113887

Frequently Asked Questions

What is the IUPAC name of trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium?
The IUPAC name of trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium (CID 58870905) is trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium.
What is the SMILES notation for trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium?
The canonical SMILES for trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium is C=CC(=O)N1CCC1[N+](C)(C)C.
What is the InChIKey of trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium?
The InChIKey is YUSDCXGOBSGZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O/c1-5-9(12)10-7-6-8(10)11(2,3)4/h5,8H,1,6-7H2,2-4H3/q+1.
What are the key properties of trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium?
trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium has a molecular weight of 169.25 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium is sourced from PubChem (CID 58870905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).