trimethyl-(4-methyl-2-oxopentyl)azanium bromide

C9H20BrNO — CID 14787202

IUPACtrimethyl-(4-methyl-2-oxopentyl)azanium bromide
SMILESCC(C)CC(=O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO.BrH/c1-8(2)6-9(11)7-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyRTOPMKXFVFUXAQ-UHFFFAOYSA-M
MW238.17 g/mol
LogP-1.69
Rot. Bonds4

About trimethyl-(4-methyl-2-oxopentyl)azanium bromide

trimethyl-(4-methyl-2-oxopentyl)azanium bromide (PubChem CID 14787202) has the molecular formula C9H20BrNO and a molecular weight of 238.17 g/mol. Its IUPAC name is trimethyl-(4-methyl-2-oxopentyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl-(4-methyl-2-oxopentyl)azanium bromide
PubChem CID14787202
Molecular FormulaC9H20BrNO
Molecular Weight238.17 g/mol
Exact Mass237.07
IUPAC Nametrimethyl-(4-methyl-2-oxopentyl)azanium bromide
SMILESCC(C)CC(=O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO.BrH/c1-8(2)6-9(11)7-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyRTOPMKXFVFUXAQ-UHFFFAOYSA-M
XLogP-1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-(4-methyl-2-oxopentyl)azanium bromide?
The IUPAC name of trimethyl-(4-methyl-2-oxopentyl)azanium bromide (CID 14787202) is trimethyl-(4-methyl-2-oxopentyl)azanium bromide.
What is the SMILES notation for trimethyl-(4-methyl-2-oxopentyl)azanium bromide?
The canonical SMILES for trimethyl-(4-methyl-2-oxopentyl)azanium bromide is CC(C)CC(=O)C[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-(4-methyl-2-oxopentyl)azanium bromide?
The InChIKey is RTOPMKXFVFUXAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.BrH/c1-8(2)6-9(11)7-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(4-methyl-2-oxopentyl)azanium bromide?
trimethyl-(4-methyl-2-oxopentyl)azanium bromide has a molecular weight of 238.17 g/mol, XLogP of -1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(4-methyl-2-oxopentyl)azanium bromide is sourced from PubChem (CID 14787202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).