N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide

C34H44Cl2N12O4 — CID 167159932

About N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide

N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide (PubChem CID 167159932) has the molecular formula C34H44Cl2N12O4 and a molecular weight of 755.71 g/mol. Its IUPAC name is N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide
• PubChem CID: 167159932
• Molecular Formula: C34H44Cl2N12O4
• Molecular Weight: 755.71 g/mol
• Exact Mass: 754.30
• IUPAC Name: N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC/C(=N/N)NN)cc4Cl)c3C)c2C)c(Cl)cc1CNC/C(=N/N)NN
• InChI: InChI=1S/C34H44Cl2N12O4/c1-19-21(17-51-33-27(35)11-23(31(43-33)49-3)13-41-15-29(45-37)46-38)7-5-9-25(19)26-10-6-8-22(20(26)2)18-52-34-28(36)12-24(32(44-34)50-4)14-42-16-30(47-39)48-40/h5-12,41-42H,13-18,37-40H2,1-4H3,(H,45,46)(H,47,48)
• InChIKey: BPSXTEFPATWUQE-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 239.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.71
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', '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 N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide?

The IUPAC name of N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide (CID 167159932) is N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide.

What is the SMILES notation for N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide?

The canonical SMILES for N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC/C(=N/N)NN)cc4Cl)c3C)c2C)c(Cl)cc1CNC/C(=N/N)NN.

What is the InChIKey of N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide?

The InChIKey is BPSXTEFPATWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44Cl2N12O4/c1-19-21(17-51-33-27(35)11-23(31(43-33)49-3)13-41-15-29(45-37)46-38)7-5-9-25(19)26-10-6-8-22(20(26)2)18-52-34-28(36)12-24(32(44-34)50-4)14-42-16-30(47-39)48-40/h5-12,41-42H,13-18,37-40H2,1-4H3,(H,45,46)(H,47,48).

What are the key properties of N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide?

N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide has a molecular weight of 755.71 g/mol, XLogP of 2.89, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-2-[[5-chloro-6-[[3-[3-[[3-chloro-5-[[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethanimidamide is sourced from PubChem (CID 167159932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).