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

C14H24Cl2N2O — CID 27346

IUPACdiethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride
SMILESCC[NH+](CC)CCC[NH2+]c1cccccc1=O.[Cl-].[Cl-]
InChIInChI=1S/C14H22N2O.2ClH/c1-3-16(4-2)12-8-11-15-13-9-6-5-7-10-14(13)17;;/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17);2*1H
InChIKeyARERGCYTNFQRJW-UHFFFAOYSA-N
MW307.26 g/mol
LogP-6.44
Rot. Bonds7

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

diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride (PubChem CID 27346) has the molecular formula C14H24Cl2N2O and a molecular weight of 307.26 g/mol. Its IUPAC name is diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride.

Molecular Properties

Compound Namediethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride
PubChem CID27346
Molecular FormulaC14H24Cl2N2O
Molecular Weight307.26 g/mol
Exact Mass306.13
IUPAC Namediethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride
SMILESCC[NH+](CC)CCC[NH2+]c1cccccc1=O.[Cl-].[Cl-]
InChIInChI=1S/C14H22N2O.2ClH/c1-3-16(4-2)12-8-11-15-13-9-6-5-7-10-14(13)17;;/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17);2*1H
InChIKeyARERGCYTNFQRJW-UHFFFAOYSA-N
XLogP-6.44
TPSA38.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-6.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Acetamide, N-(4-((2-(dimethylamino)ethyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 27342
2,4,6-Cycloheptatrien-1-one, 2-((2-(diisopropylamino)ethyl)amino)-, dihydrochloride
CID 28950
Acetamide, N-(4-(diethylamino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 205560
2,4,6-Cycloheptatrien-1-one, 2-((2-(dimethylamino)ethyl)amino)-
CID 17665
Acetamide, N-(4-((3-(dimethylamino)propyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 27349
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-(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
2-(Propan-2-ylamino)cyclohepta-2,4,6-trien-1-one
CID 929131
2-[4-[(7-Oxocyclohepta-1,3,5-trien-1-yl)amino]butylamino]cyclohepta-2,4,6-trien-1-one
CID 358328

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
The IUPAC name of diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride (CID 27346) is diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride.
What is the SMILES notation for diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
The canonical SMILES for diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride is CC[NH+](CC)CCC[NH2+]c1cccccc1=O.[Cl-].[Cl-].
What is the InChIKey of diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
The InChIKey is ARERGCYTNFQRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O.2ClH/c1-3-16(4-2)12-8-11-15-13-9-6-5-7-10-14(13)17;;/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17);2*1H.
What are the key properties of diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride has a molecular weight of 307.26 g/mol, XLogP of -6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride is sourced from PubChem (CID 27346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).