2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride

C9H20Cl2N4O2 — CID 50944318

IUPAC2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride
SMILESCN(C)C1=NC2(CCNCC2)C(=O)N1.Cl.Cl.O
InChIInChI=1S/C9H16N4O.2ClH.H2O/c1-13(2)8-11-7(14)9(12-8)3-5-10-6-4-9;;;/h10H,3-6H2,1-2H3,(H,11,12,14);2*1H;1H2
InChIKeyPSXJFINVJBELHQ-UHFFFAOYSA-N
MW287.19 g/mol
LogP-0.83
Rot. Bonds

About 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride

2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride (PubChem CID 50944318) has the molecular formula C9H20Cl2N4O2 and a molecular weight of 287.19 g/mol. Its IUPAC name is 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride
PubChem CID50944318
Molecular FormulaC9H20Cl2N4O2
Molecular Weight287.19 g/mol
Exact Mass286.10
IUPAC Name2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride
SMILESCN(C)C1=NC2(CCNCC2)C(=O)N1.Cl.Cl.O
InChIInChI=1S/C9H16N4O.2ClH.H2O/c1-13(2)8-11-7(14)9(12-8)3-5-10-6-4-9;;;/h10H,3-6H2,1-2H3,(H,11,12,14);2*1H;1H2
InChIKeyPSXJFINVJBELHQ-UHFFFAOYSA-N
XLogP-0.83
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride?
The IUPAC name of 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride (CID 50944318) is 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride.
What is the SMILES notation for 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride?
The canonical SMILES for 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride is CN(C)C1=NC2(CCNCC2)C(=O)N1.Cl.Cl.O.
What is the InChIKey of 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride?
The InChIKey is PSXJFINVJBELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.2ClH.H2O/c1-13(2)8-11-7(14)9(12-8)3-5-10-6-4-9;;;/h10H,3-6H2,1-2H3,(H,11,12,14);2*1H;1H2.
What are the key properties of 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride?
2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride has a molecular weight of 287.19 g/mol, XLogP of -0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrate;dihydrochloride is sourced from PubChem (CID 50944318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).