2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride

C12H22Cl2N8O2 — CID 172943602

IUPAC2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(O)cc(/C(C)=N/N=C(N)N)c1.Cl.Cl.O
InChIInChI=1S/C12H18N8O.2ClH.H2O/c1-6(17-19-11(13)14)8-3-9(5-10(21)4-8)7(2)18-20-12(15)16;;;/h3-5,21H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H;1H2/b17-6+,18-7+;;;
InChIKeyDBACUUBWIYSUQE-QBKCGNSTSA-N
MW381.27 g/mol
LogP-0.59
Rot. Bonds4

About 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride

2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride (PubChem CID 172943602) has the molecular formula C12H22Cl2N8O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride
PubChem CID172943602
Molecular FormulaC12H22Cl2N8O2
Molecular Weight381.27 g/mol
Exact Mass380.12
IUPAC Name2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(O)cc(/C(C)=N/N=C(N)N)c1.Cl.Cl.O
InChIInChI=1S/C12H18N8O.2ClH.H2O/c1-6(17-19-11(13)14)8-3-9(5-10(21)4-8)7(2)18-20-12(15)16;;;/h3-5,21H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H;1H2/b17-6+,18-7+;;;
InChIKeyDBACUUBWIYSUQE-QBKCGNSTSA-N
XLogP-0.59
TPSA205.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride?
The IUPAC name of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride (CID 172943602) is 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride.
What is the SMILES notation for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride?
The canonical SMILES for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride is C/C(=N\N=C(N)N)c1cc(O)cc(/C(C)=N/N=C(N)N)c1.Cl.Cl.O.
What is the InChIKey of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride?
The InChIKey is DBACUUBWIYSUQE-QBKCGNSTSA-N. The full InChI is InChI=1S/C12H18N8O.2ClH.H2O/c1-6(17-19-11(13)14)8-3-9(5-10(21)4-8)7(2)18-20-12(15)16;;;/h3-5,21H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H;1H2/b17-6+,18-7+;;;.
What are the key properties of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride?
2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride has a molecular weight of 381.27 g/mol, XLogP of -0.59, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride is sourced from PubChem (CID 172943602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).