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

C10H21N2O+ — CID 87310071

IUPAC3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
SMILESC=C(C)C(=O)C[N+](C)(C)CCCN
InChIInChI=1S/C10H21N2O/c1-9(2)10(13)8-12(3,4)7-5-6-11/h1,5-8,11H2,2-4H3/q+1
InChIKeyXROQZQBOVZIYSK-UHFFFAOYSA-N
MW185.29 g/mol
LogP0.56
Rot. Bonds6

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

3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium (PubChem CID 87310071) has the molecular formula C10H21N2O+ and a molecular weight of 185.29 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
PubChem CID87310071
Molecular FormulaC10H21N2O+
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Name3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
SMILESC=C(C)C(=O)C[N+](C)(C)CCCN
InChIInChI=1S/C10H21N2O/c1-9(2)10(13)8-12(3,4)7-5-6-11/h1,5-8,11H2,2-4H3/q+1
InChIKeyXROQZQBOVZIYSK-UHFFFAOYSA-N
XLogP0.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The IUPAC name of 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium (CID 87310071) is 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium.
What is the SMILES notation for 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The canonical SMILES for 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium is C=C(C)C(=O)C[N+](C)(C)CCCN.
What is the InChIKey of 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The InChIKey is XROQZQBOVZIYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O/c1-9(2)10(13)8-12(3,4)7-5-6-11/h1,5-8,11H2,2-4H3/q+1.
What are the key properties of 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium has a molecular weight of 185.29 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium is sourced from PubChem (CID 87310071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).