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

C12H20Cl2N8 — CID 134140097

IUPAC2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(/C(C)=N/N=C(N)N)cc1.Cl.Cl
InChIInChI=1S/C12H18N8.2ClH/c1-7(17-19-11(13)14)9-3-5-10(6-4-9)8(2)18-20-12(15)16;;/h3-6H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H/b17-7+,18-8+;;
InChIKeyHARKBTGICSFUCF-BQSZIGEPSA-N
MW347.25 g/mol
LogP0.52
Rot. Bonds4

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

2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride (PubChem CID 134140097) has the molecular formula C12H20Cl2N8 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride
PubChem CID134140097
Molecular FormulaC12H20Cl2N8
Molecular Weight347.25 g/mol
Exact Mass346.12
IUPAC Name2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(/C(C)=N/N=C(N)N)cc1.Cl.Cl
InChIInChI=1S/C12H18N8.2ClH/c1-7(17-19-11(13)14)9-3-5-10(6-4-9)8(2)18-20-12(15)16;;/h3-6H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H/b17-7+,18-8+;;
InChIKeyHARKBTGICSFUCF-BQSZIGEPSA-N
XLogP0.52
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The IUPAC name of 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride (CID 134140097) is 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The canonical SMILES for 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride is C/C(=N\N=C(N)N)c1ccc(/C(C)=N/N=C(N)N)cc1.Cl.Cl.
What is the InChIKey of 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The InChIKey is HARKBTGICSFUCF-BQSZIGEPSA-N. The full InChI is InChI=1S/C12H18N8.2ClH/c1-7(17-19-11(13)14)9-3-5-10(6-4-9)8(2)18-20-12(15)16;;/h3-6H,1-2H3,(H4,13,14,19)(H4,15,16,20);2*1H/b17-7+,18-8+;;.
What are the key properties of 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride has a molecular weight of 347.25 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride is sourced from PubChem (CID 134140097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).