(7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride

C14H22Cl2N2O — CID 28954

IUPAC(7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride
SMILESO=c1cccccc1[NH2+]CC[NH+]1CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C14H20N2O.2ClH/c17-14-8-4-1-3-7-13(14)15-9-12-16-10-5-2-6-11-16;;/h1,3-4,7-8H,2,5-6,9-12H2,(H,15,17);2*1H
InChIKeyDFEIWIAFFJBXKZ-UHFFFAOYSA-N
MW305.25 g/mol
LogP-6.68
Rot. Bonds4

About (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride

(7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride (PubChem CID 28954) has the molecular formula C14H22Cl2N2O and a molecular weight of 305.25 g/mol. Its IUPAC name is (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride.

Molecular Properties

Compound Name(7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride
PubChem CID28954
Molecular FormulaC14H22Cl2N2O
Molecular Weight305.25 g/mol
Exact Mass304.11
IUPAC Name(7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride
SMILESO=c1cccccc1[NH2+]CC[NH+]1CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C14H20N2O.2ClH/c17-14-8-4-1-3-7-13(14)15-9-12-16-10-5-2-6-11-16;;/h1,3-4,7-8H,2,5-6,9-12H2,(H,15,17);2*1H
InChIKeyDFEIWIAFFJBXKZ-UHFFFAOYSA-N
XLogP-6.68
TPSA38.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 5-6.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride with MolForge

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Related Compounds

2,4,6-Cycloheptatrien-1-one, 2-((2-(diisopropylamino)ethyl)amino)-, dihydrochloride
CID 28950
1-Piperidineacetamide, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride
CID 203945
2-(1-Piperazinyl)-2,4,6-cycloheptatrien-1-one
CID 15592099
4-(2-Oxo-3,5,7-cycloheptatrien-1-yl)-1-piperazine-acetamide
CID 15592116
2-(4-Butylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one;hydrochloride
CID 49861215
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
Acetamide, N-(5-oxo-4-((2-piperidinoethyl)amino)-1,3,6-cycloheptatrien-1-yl)-
CID 27348
2,4,6-Cycloheptatrien-1-one, 2-((2-(diethylamino)ethyl)amino)-, dihydrochloride
CID 28948
2,4,6-Cycloheptatrien-1-one, 2-((2-morpholinoethyl)amino)-, dihydrochloride
CID 28952
2,4,6-Cycloheptatrien-1-one, 2-((3-(dimethylamino)propyl)amino)-, dihydrochloride
CID 28956
2-[2-(Diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one
CID 28949

Frequently Asked Questions

What is the IUPAC name of (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride?
The IUPAC name of (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride (CID 28954) is (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride.
What is the SMILES notation for (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride?
The canonical SMILES for (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride is O=c1cccccc1[NH2+]CC[NH+]1CCCCC1.[Cl-].[Cl-].
What is the InChIKey of (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride?
The InChIKey is DFEIWIAFFJBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.2ClH/c17-14-8-4-1-3-7-13(14)15-9-12-16-10-5-2-6-11-16;;/h1,3-4,7-8H,2,5-6,9-12H2,(H,15,17);2*1H.
What are the key properties of (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride?
(7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride has a molecular weight of 305.25 g/mol, XLogP of -6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxocyclohepta-1,3,5-trien-1-yl)-(2-piperidin-1-ium-1-ylethyl)azanium dichloride is sourced from PubChem (CID 28954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).