trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide

C9H18BrNO — CID 22461343

IUPACtrimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide
SMILESC=C(C)C(=O)C(C)[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H18NO.BrH/c1-7(2)9(11)8(3)10(4,5)6;/h8H,1H2,2-6H3;1H/q+1;/p-1
InChIKeyFMULXKFEXFVVGL-UHFFFAOYSA-M
MW236.15 g/mol
LogP-1.77
Rot. Bonds3

About trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide

trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide (PubChem CID 22461343) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide.

Molecular Properties

Compound Nametrimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide
PubChem CID22461343
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Nametrimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide
SMILESC=C(C)C(=O)C(C)[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H18NO.BrH/c1-7(2)9(11)8(3)10(4,5)6;/h8H,1H2,2-6H3;1H/q+1;/p-1
InChIKeyFMULXKFEXFVVGL-UHFFFAOYSA-M
XLogP-1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 5-1.77
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide?
The IUPAC name of trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide (CID 22461343) is trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide.
What is the SMILES notation for trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide?
The canonical SMILES for trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide is C=C(C)C(=O)C(C)[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide?
The InChIKey is FMULXKFEXFVVGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO.BrH/c1-7(2)9(11)8(3)10(4,5)6;/h8H,1H2,2-6H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide?
trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide has a molecular weight of 236.15 g/mol, XLogP of -1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium bromide is sourced from PubChem (CID 22461343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).