bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate

C24H56Cl2N8O5 — CID 139089434

IUPACbis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate
SMILESO.O.O.O=C1C[N@]2CCC[NH2+]CCNCCCN1CC2.O=C1C[N@]2CCC[NH2+]CCNCCCN1CC2.[Cl-].[Cl-]
InChIInChI=1S/2C12H24N4O.2ClH.3H2O/c2*17-12-11-15-7-1-3-13-5-6-14-4-2-8-16(12)10-9-15;;;;;/h2*13-14H,1-11H2;2*1H;3*1H2
InChIKeyFUOWMCMALAAJFJ-UHFFFAOYSA-N
MW607.67 g/mol
LogP-12.31
Rot. Bonds

About bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate

bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate (PubChem CID 139089434) has the molecular formula C24H56Cl2N8O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate.

Molecular Properties

Compound Namebis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate
PubChem CID139089434
Molecular FormulaC24H56Cl2N8O5
Molecular Weight607.67 g/mol
Exact Mass606.38
IUPAC Namebis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate
SMILESO.O.O.O=C1C[N@]2CCC[NH2+]CCNCCCN1CC2.O=C1C[N@]2CCC[NH2+]CCNCCCN1CC2.[Cl-].[Cl-]
InChIInChI=1S/2C12H24N4O.2ClH.3H2O/c2*17-12-11-15-7-1-3-13-5-6-14-4-2-8-16(12)10-9-15;;;;;/h2*13-14H,1-11H2;2*1H;3*1H2
InChIKeyFUOWMCMALAAJFJ-UHFFFAOYSA-N
XLogP-12.31
TPSA198.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 5-12.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate?
The IUPAC name of bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate (CID 139089434) is bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate.
What is the SMILES notation for bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate?
The canonical SMILES for bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate is O.O.O.O=C1C[N@]2CCC[NH2+]CCNCCCN1CC2.O=C1C[N@]2CCC[NH2+]CCNCCCN1CC2.[Cl-].[Cl-].
What is the InChIKey of bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate?
The InChIKey is FUOWMCMALAAJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24N4O.2ClH.3H2O/c2*17-12-11-15-7-1-3-13-5-6-14-4-2-8-16(12)10-9-15;;;;;/h2*13-14H,1-11H2;2*1H;3*1H2.
What are the key properties of bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate?
bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate has a molecular weight of 607.67 g/mol, XLogP of -12.31, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,8,12-triaza-5-azoniabicyclo[10.2.2]hexadecan-13-one);dichloride;trihydrate is sourced from PubChem (CID 139089434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).