diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride

C19H34Cl2N2O2 — CID 22182

IUPACdiethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride
SMILESCC[NH+](CC)CC[NH2+]C(C(=O)OCCC(C)C)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C19H32N2O2.2ClH/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4;;/h7-11,16,18,20H,5-6,12-15H2,1-4H3;2*1H
InChIKeyZHRVNCCPAKIGRH-UHFFFAOYSA-N
MW393.40 g/mol
LogP-5.19
Rot. Bonds11

About diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride

diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride (PubChem CID 22182) has the molecular formula C19H34Cl2N2O2 and a molecular weight of 393.40 g/mol. Its IUPAC name is diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride.

Molecular Properties

Compound Namediethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride
PubChem CID22182
Molecular FormulaC19H34Cl2N2O2
Molecular Weight393.40 g/mol
Exact Mass392.20
IUPAC Namediethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride
SMILESCC[NH+](CC)CC[NH2+]C(C(=O)OCCC(C)C)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C19H32N2O2.2ClH/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4;;/h7-11,16,18,20H,5-6,12-15H2,1-4H3;2*1H
InChIKeyZHRVNCCPAKIGRH-UHFFFAOYSA-N
XLogP-5.19
TPSA47.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-5.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride?
The IUPAC name of diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride (CID 22182) is diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride.
What is the SMILES notation for diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride?
The canonical SMILES for diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride is CC[NH+](CC)CC[NH2+]C(C(=O)OCCC(C)C)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride?
The InChIKey is ZHRVNCCPAKIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2.2ClH/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4;;/h7-11,16,18,20H,5-6,12-15H2,1-4H3;2*1H.
What are the key properties of diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride?
diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride has a molecular weight of 393.40 g/mol, XLogP of -5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azaniumyl]ethyl]azanium dichloride is sourced from PubChem (CID 22182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).