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

C15H26Cl2N2O — CID 28950

IUPAC2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride
SMILESCC(C)[NH+](CC[NH2+]c1cccccc1=O)C(C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H24N2O.2ClH/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15(14)18;;/h5-9,12-13H,10-11H2,1-4H3,(H,16,18);2*1H
InChIKeySDSLZDZVUFROFW-UHFFFAOYSA-N
MW321.29 g/mol
LogP-6.05
Rot. Bonds6

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

2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride (PubChem CID 28950) has the molecular formula C15H26Cl2N2O and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride.

Molecular Properties

Compound Name2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride
PubChem CID28950
Molecular FormulaC15H26Cl2N2O
Molecular Weight321.29 g/mol
Exact Mass320.14
IUPAC Name2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride
SMILESCC(C)[NH+](CC[NH2+]c1cccccc1=O)C(C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H24N2O.2ClH/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15(14)18;;/h5-9,12-13H,10-11H2,1-4H3,(H,16,18);2*1H
InChIKeySDSLZDZVUFROFW-UHFFFAOYSA-N
XLogP-6.05
TPSA38.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-6.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetamide, N-(4-((2-(dimethylamino)ethyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 27342
2-(1-Piperazinyl)-2,4,6-cycloheptatrien-1-one
CID 15592099
2,4,6-Cycloheptatrien-1-one, 2-((2-(dimethylamino)ethyl)amino)-
CID 17665
2,4,6-Cycloheptatrien-1-one, 2-((3-(diethylamino)propyl)amino)-, dihydrochloride
CID 27346
2,4,6-Cycloheptatrien-1-one, 2-((2-(diethylamino)ethyl)amino)-, dihydrochloride
CID 28948
2,4,6-Cycloheptatrien-1-one, 2-((2-piperidinoethyl)amino)-, dihydrochloride
CID 28954
2,4,6-Cycloheptatrien-1-one, 2-((3-(dimethylamino)propyl)amino)-, dihydrochloride
CID 28956
Acetamide, 2-(dimethylamino)-N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride
CID 203933
Acetamide, 2-(diethylamino)-N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride
CID 203935
Acetamide, N-(4-((2-(diethylamino)ethyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 203937
Acetamide, 2-(dibutylamino)-N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride
CID 203941
2-(Propan-2-ylamino)cyclohepta-2,4,6-trien-1-one
CID 929131

Frequently Asked Questions

What is the IUPAC name of 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride?
The IUPAC name of 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride (CID 28950) is 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride.
What is the SMILES notation for 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride?
The canonical SMILES for 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride is CC(C)[NH+](CC[NH2+]c1cccccc1=O)C(C)C.[Cl-].[Cl-].
What is the InChIKey of 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride?
The InChIKey is SDSLZDZVUFROFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O.2ClH/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15(14)18;;/h5-9,12-13H,10-11H2,1-4H3,(H,16,18);2*1H.
What are the key properties of 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride?
2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride has a molecular weight of 321.29 g/mol, XLogP of -6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]ethyl-di(propan-2-yl)azanium dichloride is sourced from PubChem (CID 28950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).