trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate

C34H22ClN8Na3O10S4 — CID 11970983

About trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate

trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (PubChem CID 11970983) has the molecular formula C34H22ClN8Na3O10S4 and a molecular weight of 935.29 g/mol. Its IUPAC name is trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• PubChem CID: 11970983
• Molecular Formula: C34H22ClN8Na3O10S4
• Molecular Weight: 935.29 g/mol
• Exact Mass: 933.97
• IUPAC Name: trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• SMILES: Cc1ccc(N/N=C2\C(=O)c3c(cc(S(=O)(=O)[O-])cc3Nc3nc(Cl)nc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)n3)C=C2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H25ClN8O10S4.3Na/c1-16-3-8-21(9-4-16)42-43-27-25(56(48,49)50)14-19-13-22(55(45,46)47)15-24(26(19)28(27)44)38-34-40-32(35)39-33(41-34)36-20-10-6-18(7-11-20)31-37-23-12-5-17(2)30(29(23)54-31)57(51,52)53;;;/h3-15,42H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,36,38,39,40,41);;;/q;3*+1/p-3/b43-27-
• InChIKey: LZRLVSLSFWOAFY-QLSFHDITSA-K
• XLogP: -3.72
• TPSA: 288.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.29
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The IUPAC name of trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (CID 11970983) is trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is Cc1ccc(N/N=C2\C(=O)c3c(cc(S(=O)(=O)[O-])cc3Nc3nc(Cl)nc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)n3)C=C2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The InChIKey is LZRLVSLSFWOAFY-QLSFHDITSA-K. The full InChI is InChI=1S/C34H25ClN8O10S4.3Na/c1-16-3-8-21(9-4-16)42-43-27-25(56(48,49)50)14-19-13-22(55(45,46)47)15-24(26(19)28(27)44)38-34-40-32(35)39-33(41-34)36-20-10-6-18(7-11-20)31-37-23-12-5-17(2)30(29(23)54-31)57(51,52)53;;;/h3-15,42H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,36,38,39,40,41);;;/q;3*+1/p-3/b43-27-;;;.

What are the key properties of trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate has a molecular weight of 935.29 g/mol, XLogP of -3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is sourced from PubChem (CID 11970983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).