2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride

C21H20BrClN6 — CID 134145806

IUPAC2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3Br)cc2)cc1
InChIInChI=1S/C21H19BrN6.ClH/c22-19-3-1-2-4-20(19)27-25-13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-26-28-21(23)24;/h1-14,27H,(H4,23,24,28);1H/b25-13+,26-14+;
InChIKeyBBGOSHDIHDXIDF-RXQQCVBLSA-N
MW471.79 g/mol
LogP4.59
Rot. Bonds6

About 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride

2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride (PubChem CID 134145806) has the molecular formula C21H20BrClN6 and a molecular weight of 471.79 g/mol. Its IUPAC name is 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
PubChem CID134145806
Molecular FormulaC21H20BrClN6
Molecular Weight471.79 g/mol
Exact Mass470.06
IUPAC Name2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3Br)cc2)cc1
InChIInChI=1S/C21H19BrN6.ClH/c22-19-3-1-2-4-20(19)27-25-13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-26-28-21(23)24;/h1-14,27H,(H4,23,24,28);1H/b25-13+,26-14+;
InChIKeyBBGOSHDIHDXIDF-RXQQCVBLSA-N
XLogP4.59
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.79
LogP ≤ 54.59
H-Bond Donors ≤ 53
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)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride (CID 134145806) is 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride is Cl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3Br)cc2)cc1.
What is the InChIKey of 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The InChIKey is BBGOSHDIHDXIDF-RXQQCVBLSA-N. The full InChI is InChI=1S/C21H19BrN6.ClH/c22-19-3-1-2-4-20(19)27-25-13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-26-28-21(23)24;/h1-14,27H,(H4,23,24,28);1H/b25-13+,26-14+;.
What are the key properties of 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride has a molecular weight of 471.79 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[4-[(E)-[(2-bromophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 134145806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).