2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride

C16H28Cl2N2O2 — CID 30290

IUPAC2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride
SMILESCCCC(=O)c1cccc([NH3+])c1OCC[NH+](CC)CC.[Cl-].[Cl-]
InChIInChI=1S/C16H26N2O2.2ClH/c1-4-8-15(19)13-9-7-10-14(17)16(13)20-12-11-18(5-2)6-3;;/h7,9-10H,4-6,8,11-12,17H2,1-3H3;2*1H
InChIKeyVKCLWQMLBPOVPX-UHFFFAOYSA-N
MW351.32 g/mol
LogP-5.15
Rot. Bonds9

About 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride

2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride (PubChem CID 30290) has the molecular formula C16H28Cl2N2O2 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride.

Molecular Properties

Compound Name2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride
PubChem CID30290
Molecular FormulaC16H28Cl2N2O2
Molecular Weight351.32 g/mol
Exact Mass350.15
IUPAC Name2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride
SMILESCCCC(=O)c1cccc([NH3+])c1OCC[NH+](CC)CC.[Cl-].[Cl-]
InChIInChI=1S/C16H26N2O2.2ClH/c1-4-8-15(19)13-9-7-10-14(17)16(13)20-12-11-18(5-2)6-3;;/h7,9-10H,4-6,8,11-12,17H2,1-3H3;2*1H
InChIKeyVKCLWQMLBPOVPX-UHFFFAOYSA-N
XLogP-5.15
TPSA58.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-5.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride?
The IUPAC name of 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride (CID 30290) is 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride.
What is the SMILES notation for 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride?
The canonical SMILES for 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride is CCCC(=O)c1cccc([NH3+])c1OCC[NH+](CC)CC.[Cl-].[Cl-].
What is the InChIKey of 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride?
The InChIKey is VKCLWQMLBPOVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2.2ClH/c1-4-8-15(19)13-9-7-10-14(17)16(13)20-12-11-18(5-2)6-3;;/h7,9-10H,4-6,8,11-12,17H2,1-3H3;2*1H.
What are the key properties of 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride?
2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride has a molecular weight of 351.32 g/mol, XLogP of -5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azaniumyl-6-butanoylphenoxy)ethyl-diethylazanium dichloride is sourced from PubChem (CID 30290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).