2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine

C32H30N8 — CID 23471455

About 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine

2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine (PubChem CID 23471455) has the molecular formula C32H30N8 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine.

Molecular Properties

• Compound Name: 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine
• PubChem CID: 23471455
• Molecular Formula: C32H30N8
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.26
• IUPAC Name: 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine
• SMILES: N/C(=N\Cc1ccccc1)N/N=C/c1c2ccccc2c(/C=N/N/C(N)=N/Cc2ccccc2)c2ccccc12
• InChI: InChI=1S/C32H30N8/c33-31(35-19-23-11-3-1-4-12-23)39-37-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-38-40-32(34)36-20-24-13-5-2-6-14-24/h1-18,21-22H,19-20H2,(H3,33,35,39)(H3,34,36,40)/b37-21+,38-22+
• InChIKey: SWKWNIYQHGYNBC-DITNJDIQSA-N
• XLogP: 4.87
• TPSA: 125.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine?

The IUPAC name of 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine (CID 23471455) is 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine.

What is the SMILES notation for 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine?

The canonical SMILES for 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine is N/C(=N\Cc1ccccc1)N/N=C/c1c2ccccc2c(/C=N/N/C(N)=N/Cc2ccccc2)c2ccccc12.

What is the InChIKey of 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine?

The InChIKey is SWKWNIYQHGYNBC-DITNJDIQSA-N. The full InChI is InChI=1S/C32H30N8/c33-31(35-19-23-11-3-1-4-12-23)39-37-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-38-40-32(34)36-20-24-13-5-2-6-14-24/h1-18,21-22H,19-20H2,(H3,33,35,39)(H3,34,36,40)/b37-21+,38-22+.

What are the key properties of 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine?

2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine has a molecular weight of 526.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine is sourced from PubChem (CID 23471455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).