trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate

C28H21ClN7Na3O14S4 — CID 102240231

About trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate

trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate (PubChem CID 102240231) has the molecular formula C28H21ClN7Na3O14S4 and a molecular weight of 912.20 g/mol. Its IUPAC name is trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
• PubChem CID: 102240231
• Molecular Formula: C28H21ClN7Na3O14S4
• Molecular Weight: 912.20 g/mol
• Exact Mass: 910.94
• IUPAC Name: trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
• SMILES: COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H24ClN7O14S4.3Na/c1-49-18-6-8-21(22(14-18)52(40,41)42)35-36-24-23(53(43,44)45)12-15-11-17(5-7-20(15)25(24)37)31-28-33-26(29)32-27(34-28)30-16-3-2-4-19(13-16)51(38,39)10-9-50-54(46,47)48;;;/h2-8,11-14,37H,9-10H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34);;;/q;3*+1/p-3/b36-35+
• InChIKey: MTCGYPILNCPOJN-ZRCOUJIOSA-K
• XLogP: -5.92
• TPSA: 331.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.20
LogP ≤ 5	-5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?

The IUPAC name of trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate (CID 102240231) is trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate.

What is the SMILES notation for trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?

The canonical SMILES for trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate is COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?

The InChIKey is MTCGYPILNCPOJN-ZRCOUJIOSA-K. The full InChI is InChI=1S/C28H24ClN7O14S4.3Na/c1-49-18-6-8-21(22(14-18)52(40,41)42)35-36-24-23(53(43,44)45)12-15-11-17(5-7-20(15)25(24)37)31-28-33-26(29)32-27(34-28)30-16-3-2-4-19(13-16)51(38,39)10-9-50-54(46,47)48;;;/h2-8,11-14,37H,9-10H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34);;;/q;3*+1/p-3/b36-35+;;;.

What are the key properties of trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?

trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate has a molecular weight of 912.20 g/mol, XLogP of -5.92, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate is sourced from PubChem (CID 102240231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).