2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine

C75H93N15O18S3 — CID 91463292

About 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 91463292) has the molecular formula C75H93N15O18S3 and a molecular weight of 1588.86 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 91463292
• Molecular Formula: C75H93N15O18S3
• Molecular Weight: 1588.86 g/mol
• Exact Mass: 1587.60
• IUPAC Name: 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCOCCOCCOc1cc(Nc2nc(Nc3cc(OCCOCCOCC)c(OC)cc3C)nc(Nc3cc(OCCOCCOCC)c(OC)cc3C)n2)c(C)cc1OC.COc1cc2nc(Nc3nc(Nc4nc5cc(OC)c(OC)cc5s4)nc(Nc4nc5cc(OC)c(OC)cc5s4)n3)sc2cc1OC
• InChI: InChI=1S/C45H66N6O12.C30H27N9O6S3/c1-10-55-13-16-58-19-22-61-40-28-34(31(4)25-37(40)52-7)46-43-49-44(47-35-29-41(38(53-8)26-32(35)5)62-23-20-59-17-14-56-11-2)51-45(50-43)48-36-30-42(39(54-9)27-33(36)6)63-24-21-60-18-15-57-12-3;1-40-16-7-13-22(10-19(16)43-4)46-28(31-13)37-25-34-26(38-29-32-14-8-17(41-2)20(44-5)11-23(14)47-29)36-27(35-25)39-30-33-15-9-18(42-3)21(45-6)12-24(15)48-30/h25-30H,10-24H2,1-9H3,(H3,46,47,48,49,50,51);7-12H,1-6H3,(H3,31,32,33,34,35,36,37,38,39)
• InChIKey: ACYNLZUDEXRTEV-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 354.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1588.86
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine (CID 91463292) is 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine is CCOCCOCCOc1cc(Nc2nc(Nc3cc(OCCOCCOCC)c(OC)cc3C)nc(Nc3cc(OCCOCCOCC)c(OC)cc3C)n2)c(C)cc1OC.COc1cc2nc(Nc3nc(Nc4nc5cc(OC)c(OC)cc5s4)nc(Nc4nc5cc(OC)c(OC)cc5s4)n3)sc2cc1OC.

What is the InChIKey of 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is ACYNLZUDEXRTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O12.C30H27N9O6S3/c1-10-55-13-16-58-19-22-61-40-28-34(31(4)25-37(40)52-7)46-43-49-44(47-35-29-41(38(53-8)26-32(35)5)62-23-20-59-17-14-56-11-2)51-45(50-43)48-36-30-42(39(54-9)27-33(36)6)63-24-21-60-18-15-57-12-3;1-40-16-7-13-22(10-19(16)43-4)46-28(31-13)37-25-34-26(38-29-32-14-8-17(41-2)20(44-5)11-23(14)47-29)36-27(35-25)39-30-33-15-9-18(42-3)21(45-6)12-24(15)48-30/h25-30H,10-24H2,1-9H3,(H3,46,47,48,49,50,51);7-12H,1-6H3,(H3,31,32,33,34,35,36,37,38,39).

What are the key properties of 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine?

2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1588.86 g/mol, XLogP of 14.33, 45 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91463292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).