2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride

C12H20Cl2N8O2 — CID 172929445

IUPAC2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(/C(C)=N/N=C(N)N)c(O)cc1O.Cl.Cl
InChIInChI=1S/C12H18N8O2.2ClH/c1-5(17-19-11(13)14)7-3-8(10(22)4-9(7)21)6(2)18-20-12(15)16;;/h3-4,21-22H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H/b17-5+,18-6+;;
InChIKeyFCTSDYMDXCGSGO-HPLLZCQRSA-N
MW379.25 g/mol
LogP-0.06
Rot. Bonds4

About 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride

2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride (PubChem CID 172929445) has the molecular formula C12H20Cl2N8O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride
PubChem CID172929445
Molecular FormulaC12H20Cl2N8O2
Molecular Weight379.25 g/mol
Exact Mass378.11
IUPAC Name2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(/C(C)=N/N=C(N)N)c(O)cc1O.Cl.Cl
InChIInChI=1S/C12H18N8O2.2ClH/c1-5(17-19-11(13)14)7-3-8(10(22)4-9(7)21)6(2)18-20-12(15)16;;/h3-4,21-22H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H/b17-5+,18-6+;;
InChIKeyFCTSDYMDXCGSGO-HPLLZCQRSA-N
XLogP-0.06
TPSA193.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride?
The IUPAC name of 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride (CID 172929445) is 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride?
The canonical SMILES for 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride is C/C(=N\N=C(N)N)c1cc(/C(C)=N/N=C(N)N)c(O)cc1O.Cl.Cl.
What is the InChIKey of 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride?
The InChIKey is FCTSDYMDXCGSGO-HPLLZCQRSA-N. The full InChI is InChI=1S/C12H18N8O2.2ClH/c1-5(17-19-11(13)14)7-3-8(10(22)4-9(7)21)6(2)18-20-12(15)16;;/h3-4,21-22H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H/b17-5+,18-6+;;.
What are the key properties of 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride?
2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride has a molecular weight of 379.25 g/mol, XLogP of -0.06, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride is sourced from PubChem (CID 172929445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).