diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride

C13H22Cl2N2O — CID 28948

IUPACdiethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride
SMILESCC[NH+](CC)CC[NH2+]c1cccccc1=O.[Cl-].[Cl-]
InChIInChI=1S/C13H20N2O.2ClH/c1-3-15(4-2)11-10-14-12-8-6-5-7-9-13(12)16;;/h5-9H,3-4,10-11H2,1-2H3,(H,14,16);2*1H
InChIKeyUTSDPVDIACMPKL-UHFFFAOYSA-N
MW293.24 g/mol
LogP-6.83
Rot. Bonds6

About diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride

diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride (PubChem CID 28948) has the molecular formula C13H22Cl2N2O and a molecular weight of 293.24 g/mol. Its IUPAC name is diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride.

Molecular Properties

Compound Namediethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride
PubChem CID28948
Molecular FormulaC13H22Cl2N2O
Molecular Weight293.24 g/mol
Exact Mass292.11
IUPAC Namediethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride
SMILESCC[NH+](CC)CC[NH2+]c1cccccc1=O.[Cl-].[Cl-]
InChIInChI=1S/C13H20N2O.2ClH/c1-3-15(4-2)11-10-14-12-8-6-5-7-9-13(12)16;;/h5-9H,3-4,10-11H2,1-2H3,(H,14,16);2*1H
InChIKeyUTSDPVDIACMPKL-UHFFFAOYSA-N
XLogP-6.83
TPSA38.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 5-6.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride?
The IUPAC name of diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride (CID 28948) is diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride.
What is the SMILES notation for diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride?
The canonical SMILES for diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride is CC[NH+](CC)CC[NH2+]c1cccccc1=O.[Cl-].[Cl-].
What is the InChIKey of diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride?
The InChIKey is UTSDPVDIACMPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.2ClH/c1-3-15(4-2)11-10-14-12-8-6-5-7-9-13(12)16;;/h5-9H,3-4,10-11H2,1-2H3,(H,14,16);2*1H.
What are the key properties of diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride?
diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride has a molecular weight of 293.24 g/mol, XLogP of -6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl]azanium dichloride is sourced from PubChem (CID 28948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).