2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride

C16H20Cl2N8 — CID 134136655

IUPAC2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=N/N=C/c1ccc(-c2cccc(/C=N/N=C(N)N)c2)cc1
InChIInChI=1S/C16H18N8.2ClH/c17-15(18)23-21-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-22-24-16(19)20;;/h1-10H,(H4,17,18,23)(H4,19,20,24);2*1H/b21-9+,22-10+;;
InChIKeyXTMCEGUEAPKLBV-DEXCEPPTSA-N
MW395.30 g/mol
LogP1.41
Rot. Bonds5

About 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride

2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride (PubChem CID 134136655) has the molecular formula C16H20Cl2N8 and a molecular weight of 395.30 g/mol. Its IUPAC name is 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride
PubChem CID134136655
Molecular FormulaC16H20Cl2N8
Molecular Weight395.30 g/mol
Exact Mass394.12
IUPAC Name2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=N/N=C/c1ccc(-c2cccc(/C=N/N=C(N)N)c2)cc1
InChIInChI=1S/C16H18N8.2ClH/c17-15(18)23-21-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-22-24-16(19)20;;/h1-10H,(H4,17,18,23)(H4,19,20,24);2*1H/b21-9+,22-10+;;
InChIKeyXTMCEGUEAPKLBV-DEXCEPPTSA-N
XLogP1.41
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 51.41
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)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride?
The IUPAC name of 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride (CID 134136655) is 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride?
The canonical SMILES for 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride is Cl.Cl.NC(N)=N/N=C/c1ccc(-c2cccc(/C=N/N=C(N)N)c2)cc1.
What is the InChIKey of 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride?
The InChIKey is XTMCEGUEAPKLBV-DEXCEPPTSA-N. The full InChI is InChI=1S/C16H18N8.2ClH/c17-15(18)23-21-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-22-24-16(19)20;;/h1-10H,(H4,17,18,23)(H4,19,20,24);2*1H/b21-9+,22-10+;;.
What are the key properties of 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride?
2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride has a molecular weight of 395.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine;dihydrochloride is sourced from PubChem (CID 134136655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).