3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide

C31H39N19O2 — CID 10212250

About 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide

3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide (PubChem CID 10212250) has the molecular formula C31H39N19O2 and a molecular weight of 709.78 g/mol. Its IUPAC name is 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide
• PubChem CID: 10212250
• Molecular Formula: C31H39N19O2
• Molecular Weight: 709.78 g/mol
• Exact Mass: 709.35
• IUPAC Name: 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide
• SMILES: C/C(=N\N=C(N)N)c1cc(NC(=O)c2cncc(C(=O)Nc3cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c3)c2)cc(/C(C)=N/N=C(N)N)c1
• InChI: InChI=1S/C31H39N19O2/c1-14(43-47-28(32)33)18-5-19(15(2)44-48-29(34)35)9-24(8-18)41-26(51)22-7-23(13-40-12-22)27(52)42-25-10-20(16(3)45-49-30(36)37)6-21(11-25)17(4)46-50-31(38)39/h5-13H,1-4H3,(H,41,51)(H,42,52)(H4,32,33,47)(H4,34,35,48)(H4,36,37,49)(H4,38,39,50)/b43-14+,44-15+,45-16+,46-17+
• InChIKey: YFIAYRQDXWNXPN-LWAAEHHESA-N
• XLogP: -0.42
• TPSA: 378.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.78
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide?

The IUPAC name of 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide (CID 10212250) is 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide.

What is the SMILES notation for 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide?

The canonical SMILES for 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide is C/C(=N\N=C(N)N)c1cc(NC(=O)c2cncc(C(=O)Nc3cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c3)c2)cc(/C(C)=N/N=C(N)N)c1.

What is the InChIKey of 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide?

The InChIKey is YFIAYRQDXWNXPN-LWAAEHHESA-N. The full InChI is InChI=1S/C31H39N19O2/c1-14(43-47-28(32)33)18-5-19(15(2)44-48-29(34)35)9-24(8-18)41-26(51)22-7-23(13-40-12-22)27(52)42-25-10-20(16(3)45-49-30(36)37)6-21(11-25)17(4)46-50-31(38)39/h5-13H,1-4H3,(H,41,51)(H,42,52)(H4,32,33,47)(H4,34,35,48)(H4,36,37,49)(H4,38,39,50)/b43-14+,44-15+,45-16+,46-17+.

What are the key properties of 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide?

3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide has a molecular weight of 709.78 g/mol, XLogP of -0.42, 12 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 10212250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).