tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate

C40H40N12Na4O16S4 — CID 169440656

About tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate

tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 169440656) has the molecular formula C40H40N12Na4O16S4 and a molecular weight of 1165.06 g/mol. Its IUPAC name is tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 169440656
• Molecular Formula: C40H40N12Na4O16S4
• Molecular Weight: 1165.06 g/mol
• Exact Mass: 1164.12
• IUPAC Name: tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)c(S(=O)(=O)[O-])c4)cc3S(=O)(=O)[O-])nc(N(CCO)CCO)n2)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-5-9-29(10-6-27)69(57,58)59)45-37(49-39)43-31-13-3-25(23-33(31)71(63,64)65)1-2-26-4-14-32(34(24-26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-7-11-30(12-8-28)70(60,61)62;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4/b2-1+
• InChIKey: UGOUPNUFULXHAK-MBCFVHIPSA-J
• XLogP: -11.58
• TPSA: 441.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.06
LogP ≤ 5	-11.58
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;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate (CID 169440656) is tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate.

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

The canonical SMILES for tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)c(S(=O)(=O)[O-])c4)cc3S(=O)(=O)[O-])nc(N(CCO)CCO)n2)cc1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is UGOUPNUFULXHAK-MBCFVHIPSA-J. The full InChI is InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-5-9-29(10-6-27)69(57,58)59)45-37(49-39)43-31-13-3-25(23-33(31)71(63,64)65)1-2-26-4-14-32(34(24-26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-7-11-30(12-8-28)70(60,61)62;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4/b2-1+;;;;.

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

tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 1165.06 g/mol, XLogP of -11.58, 24 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 169440656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).