1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine

C22H17Cl3N6O3 — CID 166685113

About 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine

1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine (PubChem CID 166685113) has the molecular formula C22H17Cl3N6O3 and a molecular weight of 519.78 g/mol. Its IUPAC name is 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine.

Molecular Properties

• Compound Name: 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
• PubChem CID: 166685113
• Molecular Formula: C22H17Cl3N6O3
• Molecular Weight: 519.78 g/mol
• Exact Mass: 518.04
• IUPAC Name: 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
• SMILES: Oc1ccc(Cl)cc1/C=N\N=C(N/N=C/c1cc(Cl)ccc1O)N/N=C/c1cc(Cl)ccc1O
• InChI: InChI=1S/C22H17Cl3N6O3/c23-16-1-4-19(32)13(7-16)10-26-29-22(30-27-11-14-8-17(24)2-5-20(14)33)31-28-12-15-9-18(25)3-6-21(15)34/h1-12,32-34H,(H2,29,30,31)/b26-10-,27-11+,28-12+
• InChIKey: ZNYMTTHEJHXHNS-FGORHZQOSA-N
• XLogP: 4.70
• TPSA: 134.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.78
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine?

The IUPAC name of 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine (CID 166685113) is 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine.

What is the SMILES notation for 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine?

The canonical SMILES for 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine is Oc1ccc(Cl)cc1/C=N\N=C(N/N=C/c1cc(Cl)ccc1O)N/N=C/c1cc(Cl)ccc1O.

What is the InChIKey of 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine?

The InChIKey is ZNYMTTHEJHXHNS-FGORHZQOSA-N. The full InChI is InChI=1S/C22H17Cl3N6O3/c23-16-1-4-19(32)13(7-16)10-26-29-22(30-27-11-14-8-17(24)2-5-20(14)33)31-28-12-15-9-18(25)3-6-21(15)34/h1-12,32-34H,(H2,29,30,31)/b26-10-,27-11+,28-12+.

What are the key properties of 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine?

1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine has a molecular weight of 519.78 g/mol, XLogP of 4.70, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 166685113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).