5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide

C37H46N8O2S — CID 25043472

About 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (PubChem CID 25043472) has the molecular formula C37H46N8O2S and a molecular weight of 666.90 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• PubChem CID: 25043472
• Molecular Formula: C37H46N8O2S
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.35
• IUPAC Name: 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• SMILES: Cc1ccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NCCc3ccccc3)n2)cc1
• InChI: InChI=1S/C37H46N8O2S/c1-28-19-21-30(22-20-28)27-40-37-43-35(42-36(44-37)39-26-23-29-13-7-6-8-14-29)38-24-9-4-5-10-25-41-48(46,47)34-18-12-15-31-32(34)16-11-17-33(31)45(2)3/h6-8,11-22,41H,4-5,9-10,23-27H2,1-3H3,(H3,38,39,40,42,43,44)
• InChIKey: IJVYRMYGFWTJJE-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 124.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

The IUPAC name of 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (CID 25043472) is 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide.

What is the SMILES notation for 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

The canonical SMILES for 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is Cc1ccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NCCc3ccccc3)n2)cc1.

What is the InChIKey of 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

The InChIKey is IJVYRMYGFWTJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O2S/c1-28-19-21-30(22-20-28)27-40-37-43-35(42-36(44-37)39-26-23-29-13-7-6-8-14-29)38-24-9-4-5-10-25-41-48(46,47)34-18-12-15-31-32(34)16-11-17-33(31)45(2)3/h6-8,11-22,41H,4-5,9-10,23-27H2,1-3H3,(H3,38,39,40,42,43,44).

What are the key properties of 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide has a molecular weight of 666.90 g/mol, XLogP of 6.62, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-N-[6-[[4-[(4-methylphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 25043472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).