hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate

C34H26N12Na6O18S6 — CID 58683317

About hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate

hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate (PubChem CID 58683317) has the molecular formula C34H26N12Na6O18S6 and a molecular weight of 1220.99 g/mol. Its IUPAC name is hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
• PubChem CID: 58683317
• Molecular Formula: C34H26N12Na6O18S6
• Molecular Weight: 1220.99 g/mol
• Exact Mass: 1219.92
• IUPAC Name: hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
• SMILES: CNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NC)nc(Nc5ccc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2ccc(S(=O)(=O)[O-])cc2SOO[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H32N12O18S6.6Na/c1-35-29-41-31(45-33(43-29)39-23-11-9-21(66(48,49)50)15-25(23)65-64-63-47)37-19-7-5-17(26(13-19)68(54,55)56)3-4-18-6-8-20(14-27(18)69(57,58)59)38-32-42-30(36-2)44-34(46-32)40-24-12-10-22(67(51,52)53)16-28(24)70(60,61)62;;;;;;/h3-16,47H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;;;;;/q;6*+1/p-6
• InChIKey: BPHDHDMUPDYFED-UHFFFAOYSA-H
• XLogP: -16.94
• TPSA: 477.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.99
LogP ≤ 5	-16.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate (CID 58683317) is hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate.

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

The canonical SMILES for hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate is CNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NC)nc(Nc5ccc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2ccc(S(=O)(=O)[O-])cc2SOO[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is BPHDHDMUPDYFED-UHFFFAOYSA-H. The full InChI is InChI=1S/C34H32N12O18S6.6Na/c1-35-29-41-31(45-33(43-29)39-23-11-9-21(66(48,49)50)15-25(23)65-64-63-47)37-19-7-5-17(26(13-19)68(54,55)56)3-4-18-6-8-20(14-27(18)69(57,58)59)38-32-42-30(36-2)44-34(46-32)40-24-12-10-22(67(51,52)53)16-28(24)70(60,61)62;;;;;;/h3-16,47H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;;;;;/q;6*+1/p-6.

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

hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate has a molecular weight of 1220.99 g/mol, XLogP of -16.94, 20 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate is sourced from PubChem (CID 58683317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).