1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride

C4H14Cl2N2 — CID 71308972

IUPAC1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride
SMILESCl.Cl.[2H]C([2H])(N)C([2H])([2H])C([2H])([2H])C([2H])([2H])N
InChIInChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H/i1D2,2D2,3D2,4D2;;
InChIKeyXXWCODXIQWIHQN-VHGLFXLXSA-N
MW169.12 g/mol
LogP0.53
Rot. Bonds3

About 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride

1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride (PubChem CID 71308972) has the molecular formula C4H14Cl2N2 and a molecular weight of 169.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride
PubChem CID71308972
Molecular FormulaC4H14Cl2N2
Molecular Weight169.12 g/mol
Exact Mass168.10
IUPAC Name1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride
SMILESCl.Cl.[2H]C([2H])(N)C([2H])([2H])C([2H])([2H])C([2H])([2H])N
InChIInChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H/i1D2,2D2,3D2,4D2;;
InChIKeyXXWCODXIQWIHQN-VHGLFXLXSA-N
XLogP0.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.12
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride?
The IUPAC name of 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride (CID 71308972) is 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride?
The canonical SMILES for 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride is Cl.Cl.[2H]C([2H])(N)C([2H])([2H])C([2H])([2H])C([2H])([2H])N.
What is the InChIKey of 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride?
The InChIKey is XXWCODXIQWIHQN-VHGLFXLXSA-N. The full InChI is InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H/i1D2,2D2,3D2,4D2;;.
What are the key properties of 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride?
1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride has a molecular weight of 169.12 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 71308972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).