diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide

C11H22INO — CID 23154909

IUPACdiethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide
SMILESC=C(C)C(=O)CC[N+](C)(CC)CC.[I-]
InChIInChI=1S/C11H22NO.HI/c1-6-12(5,7-2)9-8-11(13)10(3)4;/h3,6-9H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyWZGFZHDRNUFSRZ-UHFFFAOYSA-M
MW311.21 g/mol
LogP-0.99
Rot. Bonds6

About diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide

diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide (PubChem CID 23154909) has the molecular formula C11H22INO and a molecular weight of 311.21 g/mol. Its IUPAC name is diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide
PubChem CID23154909
Molecular FormulaC11H22INO
Molecular Weight311.21 g/mol
Exact Mass311.07
IUPAC Namediethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide
SMILESC=C(C)C(=O)CC[N+](C)(CC)CC.[I-]
InChIInChI=1S/C11H22NO.HI/c1-6-12(5,7-2)9-8-11(13)10(3)4;/h3,6-9H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyWZGFZHDRNUFSRZ-UHFFFAOYSA-M
XLogP-0.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide?
The IUPAC name of diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide (CID 23154909) is diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide.
What is the SMILES notation for diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide?
The canonical SMILES for diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide is C=C(C)C(=O)CC[N+](C)(CC)CC.[I-].
What is the InChIKey of diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide?
The InChIKey is WZGFZHDRNUFSRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO.HI/c1-6-12(5,7-2)9-8-11(13)10(3)4;/h3,6-9H2,1-2,4-5H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide?
diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide has a molecular weight of 311.21 g/mol, XLogP of -0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(4-methyl-3-oxopent-4-enyl)azanium iodide is sourced from PubChem (CID 23154909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).