5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C44H68N12O14S2 — CID 57293795

About 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 57293795) has the molecular formula C44H68N12O14S2 and a molecular weight of 1053.23 g/mol. Its IUPAC name is 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 57293795
• Molecular Formula: C44H68N12O14S2
• Molecular Weight: 1053.23 g/mol
• Exact Mass: 1052.44
• IUPAC Name: 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: CC(C)(O)N(c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(N(C(C)(C)O)C(C)(C)O)nc(N(C(C)(C)O)C(C)(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C(C)(C)O)C(C)(C)O)n1)C(C)(C)O
• InChI: InChI=1S/C44H68N12O14S2/c1-37(2,57)53(38(3,4)58)33-47-31(48-34(51-33)54(39(5,6)59)40(7,8)60)45-27-21-19-25(29(23-27)71(65,66)67)17-18-26-20-22-28(24-30(26)72(68,69)70)46-32-49-35(55(41(9,10)61)42(11,12)62)52-36(50-32)56(43(13,14)63)44(15,16)64/h17-24,57-64H,1-16H3,(H,65,66,67)(H,68,69,70)(H,45,47,48,51)(H,46,49,50,52)
• InChIKey: RYUQXWXEVNFDFD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 384.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.23
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 57293795) is 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(C)(O)N(c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(N(C(C)(C)O)C(C)(C)O)nc(N(C(C)(C)O)C(C)(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C(C)(C)O)C(C)(C)O)n1)C(C)(C)O.

What is the InChIKey of 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is RYUQXWXEVNFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N12O14S2/c1-37(2,57)53(38(3,4)58)33-47-31(48-34(51-33)54(39(5,6)59)40(7,8)60)45-27-21-19-25(29(23-27)71(65,66)67)17-18-26-20-22-28(24-30(26)72(68,69)70)46-32-49-35(55(41(9,10)61)42(11,12)62)52-36(50-32)56(43(13,14)63)44(15,16)64/h17-24,57-64H,1-16H3,(H,65,66,67)(H,68,69,70)(H,45,47,48,51)(H,46,49,50,52).

What are the key properties of 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1053.23 g/mol, XLogP of 3.26, 20 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 57293795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).