2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

C35H50N12O3 — CID 58113187

About 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (PubChem CID 58113187) has the molecular formula C35H50N12O3 and a molecular weight of 686.87 g/mol. Its IUPAC name is 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
• PubChem CID: 58113187
• Molecular Formula: C35H50N12O3
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.41
• IUPAC Name: 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
• SMILES: CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1
• InChI: InChI=1S/C35H50N12O3/c1-6-46(7-2)20-10-18-36-33-41-34(37-19-11-21-47(8-3)9-4)43-35(42-33)39-26-14-16-27(17-15-26)44-45-31(24(5)48)32(50)38-28-13-12-25-22-30(49)40-29(25)23-28/h12-17,23,31H,6-11,18-22H2,1-5H3,(H,38,50)(H,40,49)(H3,36,37,39,41,42,43)/b45-44+
• InChIKey: GKGUFIJKYJKSHI-JQOKOOLQSA-N
• XLogP: 5.08
• TPSA: 181.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The IUPAC name of 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (CID 58113187) is 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

What is the SMILES notation for 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The canonical SMILES for 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1.

What is the InChIKey of 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The InChIKey is GKGUFIJKYJKSHI-JQOKOOLQSA-N. The full InChI is InChI=1S/C35H50N12O3/c1-6-46(7-2)20-10-18-36-33-41-34(37-19-11-21-47(8-3)9-4)43-35(42-33)39-26-14-16-27(17-15-26)44-45-31(24(5)48)32(50)38-28-13-12-25-22-30(49)40-29(25)23-28/h12-17,23,31H,6-11,18-22H2,1-5H3,(H,38,50)(H,40,49)(H3,36,37,39,41,42,43)/b45-44+.

What are the key properties of 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide has a molecular weight of 686.87 g/mol, XLogP of 5.08, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is sourced from PubChem (CID 58113187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).