2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

C36H30N12O18S6-6 — CID 3604111

About 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (PubChem CID 3604111) has the molecular formula C36H30N12O18S6-6 and a molecular weight of 1111.10 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
• PubChem CID: 3604111
• Molecular Formula: C36H30N12O18S6-6
• Molecular Weight: 1111.10 g/mol
• Exact Mass: 1110.02
• IUPAC Name: 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
• SMILES: CCNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCC)nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1
• InChI: InChI=1S/C36H36N12O18S6/c1-3-37-31-43-33(47-35(45-31)41-25-17-23(67(49,50)51)11-13-27(25)69(55,56)57)39-21-9-7-19(29(15-21)71(61,62)63)5-6-20-8-10-22(16-30(20)72(64,65)66)40-34-44-32(38-4-2)46-36(48-34)42-26-18-24(68(52,53)54)12-14-28(26)70(58,59)60/h5-18H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/p-6
• InChIKey: FBSPEVLDJSEJLR-UHFFFAOYSA-H
• XLogP: 1.49
• TPSA: 492.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.10
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The IUPAC name of 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (CID 3604111) is 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.

What is the SMILES notation for 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The canonical SMILES for 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is CCNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCC)nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.

What is the InChIKey of 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The InChIKey is FBSPEVLDJSEJLR-UHFFFAOYSA-H. The full InChI is InChI=1S/C36H36N12O18S6/c1-3-37-31-43-33(47-35(45-31)41-25-17-23(67(49,50)51)11-13-27(25)69(55,56)57)39-21-9-7-19(29(15-21)71(61,62)63)5-6-20-8-10-22(16-30(20)72(64,65)66)40-34-44-32(38-4-2)46-36(48-34)42-26-18-24(68(52,53)54)12-14-28(26)70(58,59)60/h5-18H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/p-6.

What are the key properties of 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate has a molecular weight of 1111.10 g/mol, XLogP of 1.49, 20 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is sourced from PubChem (CID 3604111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).