didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide

C36H60IN3O4 — CID 129113165

IUPACdidecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CC(=O)NC1CCC(=O)N(CC(=O)c2ccccc2)C1=O.[I-]
InChIInChI=1S/C36H59N3O4.HI/c1-4-6-8-10-12-14-16-21-27-39(3,28-22-17-15-13-11-9-7-5-2)30-34(41)37-32-25-26-35(42)38(36(32)43)29-33(40)31-23-19-18-20-24-31;/h18-20,23-24,32H,4-17,21-22,25-30H2,1-3H3;1H
InChIKeyAXCYJAQXUPRWOT-UHFFFAOYSA-N
MW725.80 g/mol
LogP4.24
Rot. Bonds24

About didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide

didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide (PubChem CID 129113165) has the molecular formula C36H60IN3O4 and a molecular weight of 725.80 g/mol. Its IUPAC name is didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide.

Molecular Properties

Compound Namedidecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide
PubChem CID129113165
Molecular FormulaC36H60IN3O4
Molecular Weight725.80 g/mol
Exact Mass725.36
IUPAC Namedidecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CC(=O)NC1CCC(=O)N(CC(=O)c2ccccc2)C1=O.[I-]
InChIInChI=1S/C36H59N3O4.HI/c1-4-6-8-10-12-14-16-21-27-39(3,28-22-17-15-13-11-9-7-5-2)30-34(41)37-32-25-26-35(42)38(36(32)43)29-33(40)31-23-19-18-20-24-31;/h18-20,23-24,32H,4-17,21-22,25-30H2,1-3H3;1H
InChIKeyAXCYJAQXUPRWOT-UHFFFAOYSA-N
XLogP4.24
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide?
The IUPAC name of didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide (CID 129113165) is didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide.
What is the SMILES notation for didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide?
The canonical SMILES for didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide is CCCCCCCCCC[N+](C)(CCCCCCCCCC)CC(=O)NC1CCC(=O)N(CC(=O)c2ccccc2)C1=O.[I-].
What is the InChIKey of didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide?
The InChIKey is AXCYJAQXUPRWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N3O4.HI/c1-4-6-8-10-12-14-16-21-27-39(3,28-22-17-15-13-11-9-7-5-2)30-34(41)37-32-25-26-35(42)38(36(32)43)29-33(40)31-23-19-18-20-24-31;/h18-20,23-24,32H,4-17,21-22,25-30H2,1-3H3;1H.
What are the key properties of didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide?
didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide has a molecular weight of 725.80 g/mol, XLogP of 4.24, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide is sourced from PubChem (CID 129113165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).