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

C13H21Cl2N7 — CID 172917804

IUPAC2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)C/N=C(\C)c1ccc(/C(C)=N/N=C(N)N)cc1
InChIInChI=1S/C13H19N7.2ClH/c1-8(18-7-12(14)15)10-3-5-11(6-4-10)9(2)19-20-13(16)17;;/h3-6H,7H2,1-2H3,(H3,14,15)(H4,16,17,20);2*1H/b18-8+,19-9+;;
InChIKeyOJKFLENJAZIUCF-WIBAIKDQSA-N
MW346.27 g/mol
LogP1.27
Rot. Bonds5

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

2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride (PubChem CID 172917804) has the molecular formula C13H21Cl2N7 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride.

Molecular Properties

Compound Name2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride
PubChem CID172917804
Molecular FormulaC13H21Cl2N7
Molecular Weight346.27 g/mol
Exact Mass345.12
IUPAC Name2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)C/N=C(\C)c1ccc(/C(C)=N/N=C(N)N)cc1
InChIInChI=1S/C13H19N7.2ClH/c1-8(18-7-12(14)15)10-3-5-11(6-4-10)9(2)19-20-13(16)17;;/h3-6H,7H2,1-2H3,(H3,14,15)(H4,16,17,20);2*1H/b18-8+,19-9+;;
InChIKeyOJKFLENJAZIUCF-WIBAIKDQSA-N
XLogP1.27
TPSA138.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.27
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-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride?
The IUPAC name of 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride (CID 172917804) is 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride.
What is the SMILES notation for 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride?
The canonical SMILES for 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)C/N=C(\C)c1ccc(/C(C)=N/N=C(N)N)cc1.
What is the InChIKey of 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride?
The InChIKey is OJKFLENJAZIUCF-WIBAIKDQSA-N. The full InChI is InChI=1S/C13H19N7.2ClH/c1-8(18-7-12(14)15)10-3-5-11(6-4-10)9(2)19-20-13(16)17;;/h3-6H,7H2,1-2H3,(H3,14,15)(H4,16,17,20);2*1H/b18-8+,19-9+;;.
What are the key properties of 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride?
2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride has a molecular weight of 346.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride is sourced from PubChem (CID 172917804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).