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

C37H46N8O3S — CID 25043470

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

5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (PubChem CID 25043470) has the molecular formula C37H46N8O3S and a molecular weight of 682.90 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)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-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• PubChem CID: 25043470
• Molecular Formula: C37H46N8O3S
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.34
• IUPAC Name: 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• SMILES: COc1ccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NCCc3ccccc3)n2)cc1
• InChI: InChI=1S/C37H46N8O3S/c1-45(2)33-17-11-16-32-31(33)15-12-18-34(32)49(46,47)41-25-10-5-4-9-24-38-35-42-36(39-26-23-28-13-7-6-8-14-28)44-37(43-35)40-27-29-19-21-30(48-3)22-20-29/h6-8,11-22,41H,4-5,9-10,23-27H2,1-3H3,(H3,38,39,40,42,43,44)
• InChIKey: ZVDBOKIJWBEPKF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.90
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl)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-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (CID 25043470) is 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is COc1ccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NCCc3ccccc3)n2)cc1.

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

The InChIKey is ZVDBOKIJWBEPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O3S/c1-45(2)33-17-11-16-32-31(33)15-12-18-34(32)49(46,47)41-25-10-5-4-9-24-38-35-42-36(39-26-23-28-13-7-6-8-14-28)44-37(43-35)40-27-29-19-21-30(48-3)22-20-29/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-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide has a molecular weight of 682.90 g/mol, XLogP of 6.32, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 25043470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).