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

C10H21BrN2O — CID 87750531

IUPAC3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide
SMILESC=C(C)C(=O)C[N+](C)(C)CCCN.[Br-]
InChIInChI=1S/C10H21N2O.BrH/c1-9(2)10(13)8-12(3,4)7-5-6-11;/h1,5-8,11H2,2-4H3;1H/q+1;/p-1
InChIKeyZCBNVBHLUPYXEC-UHFFFAOYSA-M
MW265.19 g/mol
LogP-2.44
Rot. Bonds6

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

3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide (PubChem CID 87750531) has the molecular formula C10H21BrN2O and a molecular weight of 265.19 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide
PubChem CID87750531
Molecular FormulaC10H21BrN2O
Molecular Weight265.19 g/mol
Exact Mass264.08
IUPAC Name3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide
SMILESC=C(C)C(=O)C[N+](C)(C)CCCN.[Br-]
InChIInChI=1S/C10H21N2O.BrH/c1-9(2)10(13)8-12(3,4)7-5-6-11;/h1,5-8,11H2,2-4H3;1H/q+1;/p-1
InChIKeyZCBNVBHLUPYXEC-UHFFFAOYSA-M
XLogP-2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 5-2.44
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 bromide?
The IUPAC name of 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide (CID 87750531) is 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide.
What is the SMILES notation for 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide?
The canonical SMILES for 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide is C=C(C)C(=O)C[N+](C)(C)CCCN.[Br-].
What is the InChIKey of 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide?
The InChIKey is ZCBNVBHLUPYXEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2O.BrH/c1-9(2)10(13)8-12(3,4)7-5-6-11;/h1,5-8,11H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide?
3-aminopropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium bromide has a molecular weight of 265.19 g/mol, XLogP of -2.44, 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 bromide is sourced from PubChem (CID 87750531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).