hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C28H30N12Na6O18S6 — CID 165359863

About hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 165359863) has the molecular formula C28H30N12Na6O18S6 and a molecular weight of 1152.96 g/mol. Its IUPAC name is hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 165359863
• Molecular Formula: C28H30N12Na6O18S6
• Molecular Weight: 1152.96 g/mol
• Exact Mass: 1151.95
• IUPAC Name: hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(NCCS(=O)(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H36N12O18S6.6Na/c41-59(42,43)11-7-29-23-35-24(30-8-12-60(44,45)46)38-27(37-23)33-19-5-3-17(21(15-19)63(53,54)55)1-2-18-4-6-20(16-22(18)64(56,57)58)34-28-39-25(31-9-13-61(47,48)49)36-26(40-28)32-10-14-62(50,51)52;;;;;;/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,29,30,33,35,37,38)(H3,31,32,34,36,39,40);;;;;;/q;6*+1/p-6
• InChIKey: CVCLSYJXLDQBAB-UHFFFAOYSA-H
• XLogP: -20.63
• TPSA: 492.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.96
LogP ≤ 5	-20.63
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 hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 165359863) is hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(NCCS(=O)(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The InChIKey is CVCLSYJXLDQBAB-UHFFFAOYSA-H. The full InChI is InChI=1S/C28H36N12O18S6.6Na/c41-59(42,43)11-7-29-23-35-24(30-8-12-60(44,45)46)38-27(37-23)33-19-5-3-17(21(15-19)63(53,54)55)1-2-18-4-6-20(16-22(18)64(56,57)58)34-28-39-25(31-9-13-61(47,48)49)36-26(40-28)32-10-14-62(50,51)52;;;;;;/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,29,30,33,35,37,38)(H3,31,32,34,36,39,40);;;;;;/q;6*+1/p-6.

What are the key properties of hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 1152.96 g/mol, XLogP of -20.63, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 165359863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).