disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate

C38H31N11Na2O6S3 — CID 20769679

About disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate

disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate (PubChem CID 20769679) has the molecular formula C38H31N11Na2O6S3 and a molecular weight of 879.92 g/mol. Its IUPAC name is disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate
• PubChem CID: 20769679
• Molecular Formula: C38H31N11Na2O6S3
• Molecular Weight: 879.92 g/mol
• Exact Mass: 879.14
• IUPAC Name: disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate
• SMILES: [C-]#[N+]c1nc(/N=N/c2c(C)cc(N(c3nc4ccccc4s3)c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)nc2Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)n(CC#N)c1[N+]#[C-].[Na+].[Na+]
• InChI: InChI=1S/C38H33N11O6S3.2Na/c1-19-16-22(4)32(57(50,51)52)24(6)29(19)44-34-30(46-47-37-45-35(40-8)36(41-9)48(37)15-14-39)20(2)18-28(43-34)49(38-42-26-12-10-11-13-27(26)56-38)31-21(3)17-23(5)33(25(31)7)58(53,54)55;;/h10-13,16-18H,15H2,1-7H3,(H,43,44)(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/b47-46+
• InChIKey: BALNZVSLZOPFFK-RCGNIVPISA-L
• XLogP: 3.12
• TPSA: 230.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.92
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

The IUPAC name of disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate (CID 20769679) is disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate is [C-]#[N+]c1nc(/N=N/c2c(C)cc(N(c3nc4ccccc4s3)c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)nc2Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)n(CC#N)c1[N+]#[C-].[Na+].[Na+].

What is the InChIKey of disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

The InChIKey is BALNZVSLZOPFFK-RCGNIVPISA-L. The full InChI is InChI=1S/C38H33N11O6S3.2Na/c1-19-16-22(4)32(57(50,51)52)24(6)29(19)44-34-30(46-47-37-45-35(40-8)36(41-9)48(37)15-14-39)20(2)18-28(43-34)49(38-42-26-12-10-11-13-27(26)56-38)31-21(3)17-23(5)33(25(31)7)58(53,54)55;;/h10-13,16-18H,15H2,1-7H3,(H,43,44)(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/b47-46+;;.

What are the key properties of disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate has a molecular weight of 879.92 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 20769679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).