butanediimidamide;dihydrochloride

C4H12Cl2N4 — CID 88614640

IUPACbutanediimidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)CC/C(N)=N/[H]
InChIInChI=1S/C4H10N4.2ClH/c5-3(6)1-2-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H
InChIKeyKNKQRQIMHLJAER-UHFFFAOYSA-N
MW187.07 g/mol
LogP0.48
Rot. Bonds3

About butanediimidamide;dihydrochloride

butanediimidamide;dihydrochloride (PubChem CID 88614640) has the molecular formula C4H12Cl2N4 and a molecular weight of 187.07 g/mol. Its IUPAC name is butanediimidamide;dihydrochloride.

Molecular Properties

Compound Namebutanediimidamide;dihydrochloride
PubChem CID88614640
Molecular FormulaC4H12Cl2N4
Molecular Weight187.07 g/mol
Exact Mass186.04
IUPAC Namebutanediimidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)CC/C(N)=N/[H]
InChIInChI=1S/C4H10N4.2ClH/c5-3(6)1-2-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H
InChIKeyKNKQRQIMHLJAER-UHFFFAOYSA-N
XLogP0.48
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.07
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanediimidamide;dihydrochloride?
The IUPAC name of butanediimidamide;dihydrochloride (CID 88614640) is butanediimidamide;dihydrochloride.
What is the SMILES notation for butanediimidamide;dihydrochloride?
The canonical SMILES for butanediimidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)CC/C(N)=N/[H].
What is the InChIKey of butanediimidamide;dihydrochloride?
The InChIKey is KNKQRQIMHLJAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N4.2ClH/c5-3(6)1-2-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H.
What are the key properties of butanediimidamide;dihydrochloride?
butanediimidamide;dihydrochloride has a molecular weight of 187.07 g/mol, XLogP of 0.48, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanediimidamide;dihydrochloride is sourced from PubChem (CID 88614640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).