2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride

C29H42Cl2N4O6 — CID 26845

IUPAC2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C29H40N4O6.2ClH/c1-5-32(6-2)17-19-38-28(36)22-9-13-24(14-10-22)30-26(34)21-27(35)31-25-15-11-23(12-16-25)29(37)39-20-18-33(7-3)8-4;;/h9-16H,5-8,17-21H2,1-4H3,(H,30,34)(H,31,35);2*1H
InChIKeyGTQORVQXYAUFPP-UHFFFAOYSA-N
MW613.58 g/mol
LogP-5.18
Rot. Bonds16

About 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride

2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride (PubChem CID 26845) has the molecular formula C29H42Cl2N4O6 and a molecular weight of 613.58 g/mol. Its IUPAC name is 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride.

Molecular Properties

Compound Name2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride
PubChem CID26845
Molecular FormulaC29H42Cl2N4O6
Molecular Weight613.58 g/mol
Exact Mass612.25
IUPAC Name2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C29H40N4O6.2ClH/c1-5-32(6-2)17-19-38-28(36)22-9-13-24(14-10-22)30-26(34)21-27(35)31-25-15-11-23(12-16-25)29(37)39-20-18-33(7-3)8-4;;/h9-16H,5-8,17-21H2,1-4H3,(H,30,34)(H,31,35);2*1H
InChIKeyGTQORVQXYAUFPP-UHFFFAOYSA-N
XLogP-5.18
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.58
LogP ≤ 5-5.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride with MolForge

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Related Compounds

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CID 3300
Ethyl 4-(benzoylamino)benzoate
CID 12914
Deanol Acetamidobenzoate
CID 19265
Leucinocaine
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2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
CID 27891
Propyl 4-(1-hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoate
CID 54683103
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride?
The IUPAC name of 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride (CID 26845) is 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride.
What is the SMILES notation for 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride?
The canonical SMILES for 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride is CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride?
The InChIKey is GTQORVQXYAUFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6.2ClH/c1-5-32(6-2)17-19-38-28(36)22-9-13-24(14-10-22)30-26(34)21-27(35)31-25-15-11-23(12-16-25)29(37)39-20-18-33(7-3)8-4;;/h9-16H,5-8,17-21H2,1-4H3,(H,30,34)(H,31,35);2*1H.
What are the key properties of 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride?
2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride has a molecular weight of 613.58 g/mol, XLogP of -5.18, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium dichloride is sourced from PubChem (CID 26845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).