dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate

C41H32Li2N10O3S3 — CID 58876264

About dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate

dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate (PubChem CID 58876264) has the molecular formula C41H32Li2N10O3S3 and a molecular weight of 822.86 g/mol. Its IUPAC name is dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate.

Molecular Properties

• Compound Name: dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate
• PubChem CID: 58876264
• Molecular Formula: C41H32Li2N10O3S3
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.21
• IUPAC Name: dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate
• SMILES: Cc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)c2c(C)cccc2C)nc(Nc2c(C)cccc2C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2cc[c-]cc2s1.[Li+].[Li+]
• InChI: InChI=1S/C41H33N10O3S3.2Li/c1-22-11-9-12-23(2)35(22)46-38-36(47-48-39-29(21-42)27(6)49-51(39)41-44-30-15-7-8-16-32(30)55-41)26(5)19-34(45-38)50(37-24(3)13-10-14-25(37)4)40-43-31-18-17-28(57(52,53)54)20-33(31)56-40;;/h7,9-20H,1-6H3,(H,45,46)(H,52,53,54);;/q-1;2*+1/p-1/b48-47+
• InChIKey: KLTXROODZCOFRM-NOHQDRAESA-M
• XLogP: 4.55
• TPSA: 177.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate?

The IUPAC name of dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate (CID 58876264) is dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate.

What is the SMILES notation for dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate?

The canonical SMILES for dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate is Cc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)c2c(C)cccc2C)nc(Nc2c(C)cccc2C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2cc[c-]cc2s1.[Li+].[Li+].

What is the InChIKey of dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate?

The InChIKey is KLTXROODZCOFRM-NOHQDRAESA-M. The full InChI is InChI=1S/C41H33N10O3S3.2Li/c1-22-11-9-12-23(2)35(22)46-38-36(47-48-39-29(21-42)27(6)49-51(39)41-44-30-15-7-8-16-32(30)55-41)26(5)19-34(45-38)50(37-24(3)13-10-14-25(37)4)40-43-31-18-17-28(57(52,53)54)20-33(31)56-40;;/h7,9-20H,1-6H3,(H,45,46)(H,52,53,54);;/q-1;2*+1/p-1/b48-47+;;.

What are the key properties of dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate?

dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate has a molecular weight of 822.86 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 58876264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).