5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C36H32Cl2N10O16S6 — CID 136676324

About 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 136676324) has the molecular formula C36H32Cl2N10O16S6 and a molecular weight of 1124.01 g/mol. Its IUPAC name is 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 136676324
• Molecular Formula: C36H32Cl2N10O16S6
• Molecular Weight: 1124.01 g/mol
• Exact Mass: 1121.97
• IUPAC Name: 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)CCS(=O)(=O)c1ccc(Nc2nc(Cl)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5\nc(Nc6ccc(S(=O)(=O)CCS(=O)(=O)O)cc6)nc(Cl)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1
• InChI: InChI=1S/C36H32Cl2N10O16S6/c37-31-43-33(39-23-7-11-27(12-8-23)65(49,50)15-17-67(53,54)55)47-35(45-31)41-25-5-3-21(29(19-25)69(59,60)61)1-2-22-4-6-26(20-30(22)70(62,63)64)42-36-46-32(38)44-34(48-36)40-24-9-13-28(14-10-24)66(51,52)16-18-68(56,57)58/h1-14,19-20H,15-18H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b2-1+
• InChIKey: SYGKOSCYFLWRPY-OWOJBTEDSA-N
• XLogP: 3.17
• TPSA: 417.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.01
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 136676324) is 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)CCS(=O)(=O)c1ccc(Nc2nc(Cl)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5\nc(Nc6ccc(S(=O)(=O)CCS(=O)(=O)O)cc6)nc(Cl)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1.

What is the InChIKey of 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is SYGKOSCYFLWRPY-OWOJBTEDSA-N. The full InChI is InChI=1S/C36H32Cl2N10O16S6/c37-31-43-33(39-23-7-11-27(12-8-23)65(49,50)15-17-67(53,54)55)47-35(45-31)41-25-5-3-21(29(19-25)69(59,60)61)1-2-22-4-6-26(20-30(22)70(62,63)64)42-36-46-32(38)44-34(48-36)40-24-9-13-28(14-10-24)66(51,52)16-18-68(56,57)58/h1-14,19-20H,15-18H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b2-1+.

What are the key properties of 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1124.01 g/mol, XLogP of 3.17, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 136676324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).