[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide

C21H38I2N4O2 — CID 131700892

IUPAC[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CC(=O)Nc1cc(C)cc(NC(=O)C[N+](C)(CC)CC)c1.[I-].[I-]
InChIInChI=1S/C21H36N4O2.2HI/c1-8-24(6,9-2)15-20(26)22-18-12-17(5)13-19(14-18)23-21(27)16-25(7,10-3)11-4;;/h12-14H,8-11,15-16H2,1-7H3;2*1H
InChIKeyKANJDXSTUDYJKM-UHFFFAOYSA-N
MW632.37 g/mol
LogP-3.15
Rot. Bonds10

About [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide

[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide (PubChem CID 131700892) has the molecular formula C21H38I2N4O2 and a molecular weight of 632.37 g/mol. Its IUPAC name is [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide.

Molecular Properties

Compound Name[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide
PubChem CID131700892
Molecular FormulaC21H38I2N4O2
Molecular Weight632.37 g/mol
Exact Mass632.11
IUPAC Name[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CC(=O)Nc1cc(C)cc(NC(=O)C[N+](C)(CC)CC)c1.[I-].[I-]
InChIInChI=1S/C21H36N4O2.2HI/c1-8-24(6,9-2)15-20(26)22-18-12-17(5)13-19(14-18)23-21(27)16-25(7,10-3)11-4;;/h12-14H,8-11,15-16H2,1-7H3;2*1H
InChIKeyKANJDXSTUDYJKM-UHFFFAOYSA-N
XLogP-3.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.37
LogP ≤ 5-3.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide?
The IUPAC name of [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide (CID 131700892) is [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide.
What is the SMILES notation for [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide?
The canonical SMILES for [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide is CC[N+](C)(CC)CC(=O)Nc1cc(C)cc(NC(=O)C[N+](C)(CC)CC)c1.[I-].[I-].
What is the InChIKey of [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide?
The InChIKey is KANJDXSTUDYJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.2HI/c1-8-24(6,9-2)15-20(26)22-18-12-17(5)13-19(14-18)23-21(27)16-25(7,10-3)11-4;;/h12-14H,8-11,15-16H2,1-7H3;2*1H.
What are the key properties of [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide?
[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide has a molecular weight of 632.37 g/mol, XLogP of -3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide is sourced from PubChem (CID 131700892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).