diethyl-methyl-(3-oxobutyl)azanium iodide

C9H20INO — CID 10869853

IUPACdiethyl-methyl-(3-oxobutyl)azanium iodide
SMILESCC[N+](C)(CC)CCC(C)=O.[I-]
InChIInChI=1S/C9H20NO.HI/c1-5-10(4,6-2)8-7-9(3)11;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCIMRTEJQFWNSRH-UHFFFAOYSA-M
MW285.17 g/mol
LogP-1.54
Rot. Bonds5

About diethyl-methyl-(3-oxobutyl)azanium iodide

diethyl-methyl-(3-oxobutyl)azanium iodide (PubChem CID 10869853) has the molecular formula C9H20INO and a molecular weight of 285.17 g/mol. Its IUPAC name is diethyl-methyl-(3-oxobutyl)azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-(3-oxobutyl)azanium iodide
PubChem CID10869853
Molecular FormulaC9H20INO
Molecular Weight285.17 g/mol
Exact Mass285.06
IUPAC Namediethyl-methyl-(3-oxobutyl)azanium iodide
SMILESCC[N+](C)(CC)CCC(C)=O.[I-]
InChIInChI=1S/C9H20NO.HI/c1-5-10(4,6-2)8-7-9(3)11;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCIMRTEJQFWNSRH-UHFFFAOYSA-M
XLogP-1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-(3-oxobutyl)azanium iodide?
The IUPAC name of diethyl-methyl-(3-oxobutyl)azanium iodide (CID 10869853) is diethyl-methyl-(3-oxobutyl)azanium iodide.
What is the SMILES notation for diethyl-methyl-(3-oxobutyl)azanium iodide?
The canonical SMILES for diethyl-methyl-(3-oxobutyl)azanium iodide is CC[N+](C)(CC)CCC(C)=O.[I-].
What is the InChIKey of diethyl-methyl-(3-oxobutyl)azanium iodide?
The InChIKey is CIMRTEJQFWNSRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.HI/c1-5-10(4,6-2)8-7-9(3)11;/h5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-(3-oxobutyl)azanium iodide?
diethyl-methyl-(3-oxobutyl)azanium iodide has a molecular weight of 285.17 g/mol, XLogP of -1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(3-oxobutyl)azanium iodide is sourced from PubChem (CID 10869853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).