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

C12H20Cl2N2O — CID 28956

IUPACdimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride
SMILESC[NH+](C)CCC[NH2+]c1cccccc1=O.[Cl-].[Cl-]
InChIInChI=1S/C12H18N2O.2ClH/c1-14(2)10-6-9-13-11-7-4-3-5-8-12(11)15;;/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15);2*1H
InChIKeyXLTQYTBIIJXATJ-UHFFFAOYSA-N
MW279.21 g/mol
LogP-7.22
Rot. Bonds5

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

dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride (PubChem CID 28956) has the molecular formula C12H20Cl2N2O and a molecular weight of 279.21 g/mol. Its IUPAC name is dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride.

Molecular Properties

Compound Namedimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride
PubChem CID28956
Molecular FormulaC12H20Cl2N2O
Molecular Weight279.21 g/mol
Exact Mass278.10
IUPAC Namedimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride
SMILESC[NH+](C)CCC[NH2+]c1cccccc1=O.[Cl-].[Cl-]
InChIInChI=1S/C12H18N2O.2ClH/c1-14(2)10-6-9-13-11-7-4-3-5-8-12(11)15;;/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15);2*1H
InChIKeyXLTQYTBIIJXATJ-UHFFFAOYSA-N
XLogP-7.22
TPSA38.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 5-7.22
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
The IUPAC name of dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride (CID 28956) is dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride.
What is the SMILES notation for dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
The canonical SMILES for dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride is C[NH+](C)CCC[NH2+]c1cccccc1=O.[Cl-].[Cl-].
What is the InChIKey of dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
The InChIKey is XLTQYTBIIJXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.2ClH/c1-14(2)10-6-9-13-11-7-4-3-5-8-12(11)15;;/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15);2*1H.
What are the key properties of dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride?
dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride has a molecular weight of 279.21 g/mol, XLogP of -7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)azaniumyl]propyl]azanium dichloride is sourced from PubChem (CID 28956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).