tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C44H48N12Na4O16S4 — CID 21365590

About tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 21365590) has the molecular formula C44H48N12Na4O16S4 and a molecular weight of 1221.16 g/mol. Its IUPAC name is tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 21365590
• Molecular Formula: C44H48N12Na4O16S4
• Molecular Weight: 1221.16 g/mol
• Exact Mass: 1220.18
• IUPAC Name: tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])CCNc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CCC(O)CO)c5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N(CCC(O)CO)c2ccccc2)n1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C44H52N12O16S4.4Na/c57-27-35(59)17-21-55(33-7-3-1-4-8-33)43-51-39(45-19-23-73(61,62)63)49-41(53-43)47-31-15-13-29(37(25-31)75(67,68)69)11-12-30-14-16-32(26-38(30)76(70,71)72)48-42-50-40(46-20-24-74(64,65)66)52-44(54-42)56(22-18-36(60)28-58)34-9-5-2-6-10-34;;;;/h1-16,25-26,35-36,57-60H,17-24,27-28H2,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4/b12-11+
• InChIKey: XTPUNRLIANAGCZ-MOSUJMLHSA-J
• XLogP: -10.78
• TPSA: 441.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.16
LogP ≤ 5	-10.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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 tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 21365590) is tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])CCNc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CCC(O)CO)c5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N(CCC(O)CO)c2ccccc2)n1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The InChIKey is XTPUNRLIANAGCZ-MOSUJMLHSA-J. The full InChI is InChI=1S/C44H52N12O16S4.4Na/c57-27-35(59)17-21-55(33-7-3-1-4-8-33)43-51-39(45-19-23-73(61,62)63)49-41(53-43)47-31-15-13-29(37(25-31)75(67,68)69)11-12-30-14-16-32(26-38(30)76(70,71)72)48-42-50-40(46-20-24-74(64,65)66)52-44(54-42)56(22-18-36(60)28-58)34-9-5-2-6-10-34;;;;/h1-16,25-26,35-36,57-60H,17-24,27-28H2,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4/b12-11+;;;;.

What are the key properties of tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 1221.16 g/mol, XLogP of -10.78, 28 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[N-(3,4-dihydroxybutyl)anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 21365590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).