tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)

C68H54Cl2K3N14Na3O28S8 — CID 90477676

About tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)

tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate) (PubChem CID 90477676) has the molecular formula C68H54Cl2K3N14Na3O28S8 and a molecular weight of 2028.96 g/mol. Its IUPAC name is tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate).

Molecular Properties

• Compound Name: tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)
• PubChem CID: 90477676
• Molecular Formula: C68H54Cl2K3N14Na3O28S8
• Molecular Weight: 2028.96 g/mol
• Exact Mass: 2025.90
• IUPAC Name: tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)
• SMILES: Cc1c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)c(C)c(S(=O)(=O)[O-])c(C)c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.Cc1c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)c(C)c(S(=O)(=O)[O-])c(C)c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[K+].[K+].[K+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C34H30ClN7O14S4.3K.3Na/c2*1-15-27(38-22-14-23(58(47,48)49)26(36)25-24(22)29(43)20-6-4-5-7-21(20)30(25)44)16(2)31(59(50,51)52)17(3)28(15)39-34-41-32(35)40-33(42-34)37-18-8-10-19(11-9-18)57(45,46)13-12-56-60(53,54)55;;;;;;/h2*4-11,14,38H,12-13,36H2,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,37,39,40,41,42);;;;;;/q;;6*+1/p-6
• InChIKey: BPDDMJWYOFBNBO-UHFFFAOYSA-H
• XLogP: -11.78
• TPSA: 699.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.96
LogP ≤ 5	-11.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)?

The IUPAC name of tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate) (CID 90477676) is tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate).

What is the SMILES notation for tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)?

The canonical SMILES for tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate) is Cc1c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)c(C)c(S(=O)(=O)[O-])c(C)c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.Cc1c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)c(C)c(S(=O)(=O)[O-])c(C)c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[K+].[K+].[K+].[Na+].[Na+].[Na+].

What is the InChIKey of tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)?

The InChIKey is BPDDMJWYOFBNBO-UHFFFAOYSA-H. The full InChI is InChI=1S/2C34H30ClN7O14S4.3K.3Na/c2*1-15-27(38-22-14-23(58(47,48)49)26(36)25-24(22)29(43)20-6-4-5-7-21(20)30(25)44)16(2)31(59(50,51)52)17(3)28(15)39-34-41-32(35)40-33(42-34)37-18-8-10-19(11-9-18)57(45,46)13-12-56-60(53,54)55;;;;;;/h2*4-11,14,38H,12-13,36H2,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,37,39,40,41,42);;;;;;/q;;6*+1/p-6.

What are the key properties of tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)?

tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate) has a molecular weight of 2028.96 g/mol, XLogP of -11.78, 26 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate) is sourced from PubChem (CID 90477676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).