3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium

C9H19N2O+ — CID 135333013

IUPAC3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium
SMILESC=CC(=O)C[N+](C)(C)CCCN
InChIInChI=1S/C9H19N2O/c1-4-9(12)8-11(2,3)7-5-6-10/h4H,1,5-8,10H2,2-3H3/q+1
InChIKeyIKLKLSLHCZOYHU-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.17
Rot. Bonds6

About 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium

3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium (PubChem CID 135333013) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium
PubChem CID135333013
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium
SMILESC=CC(=O)C[N+](C)(C)CCCN
InChIInChI=1S/C9H19N2O/c1-4-9(12)8-11(2,3)7-5-6-10/h4H,1,5-8,10H2,2-3H3/q+1
InChIKeyIKLKLSLHCZOYHU-UHFFFAOYSA-N
XLogP0.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium
CID 151991635
3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium
CID 160766198
4-aminobutyl-(carboxymethyl)-dimethylazanium
CID 151662160
azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
CID 174955703
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium
CID 159688307
bis(3-aminopropyl)-dimethylazanium;chloride;dihydrochloride
CID 86656190
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 160936400
3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride
CID 161460095

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium?
The IUPAC name of 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium (CID 135333013) is 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium.
What is the SMILES notation for 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium?
The canonical SMILES for 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium is C=CC(=O)C[N+](C)(C)CCCN.
What is the InChIKey of 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium?
The InChIKey is IKLKLSLHCZOYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-4-9(12)8-11(2,3)7-5-6-10/h4H,1,5-8,10H2,2-3H3/q+1.
What are the key properties of 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium?
3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium has a molecular weight of 171.26 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium is sourced from PubChem (CID 135333013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).