pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate

C37H21Li5N10O9S4 — CID 170672491

About pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate

pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate (PubChem CID 170672491) has the molecular formula C37H21Li5N10O9S4 and a molecular weight of 912.61 g/mol. Its IUPAC name is pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate.

Molecular Properties

• Compound Name: pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate
• PubChem CID: 170672491
• Molecular Formula: C37H21Li5N10O9S4
• Molecular Weight: 912.61 g/mol
• Exact Mass: 912.12
• IUPAC Name: pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate
• SMILES: Cc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1nc(-c2ccncc2)c(/N=N/c2cc(S(=O)(=O)[O-])c3c[c-]c[c-]c3c2)s1.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C37H24N10O9S4.5Li/c1-21-30(20-38)34(40-24-6-10-27(11-7-24)58(48,49)50)43-35(41-25-8-12-28(13-9-25)59(51,52)53)32(21)45-47-37-42-33(22-14-16-39-17-15-22)36(57-37)46-44-26-18-23-4-2-3-5-29(23)31(19-26)60(54,55)56;;;;;/h2,5-19H,1H3,(H2,40,41,43)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;/q-2;5*+1/p-3/b46-44+,47-45+
• InChIKey: MPEUKWLCFUPIIB-SSTVITODSA-K
• XLogP: -7.42
• TPSA: 307.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.61
LogP ≤ 5	-7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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 pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate?

The IUPAC name of pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate (CID 170672491) is pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate.

What is the SMILES notation for pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate?

The canonical SMILES for pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1nc(-c2ccncc2)c(/N=N/c2cc(S(=O)(=O)[O-])c3c[c-]c[c-]c3c2)s1.[Li+].[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate?

The InChIKey is MPEUKWLCFUPIIB-SSTVITODSA-K. The full InChI is InChI=1S/C37H24N10O9S4.5Li/c1-21-30(20-38)34(40-24-6-10-27(11-7-24)58(48,49)50)43-35(41-25-8-12-28(13-9-25)59(51,52)53)32(21)45-47-37-42-33(22-14-16-39-17-15-22)36(57-37)46-44-26-18-23-4-2-3-5-29(23)31(19-26)60(54,55)56;;;;;/h2,5-19H,1H3,(H2,40,41,43)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;/q-2;5*+1/p-3/b46-44+,47-45+;;;;;.

What are the key properties of pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate?

pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate has a molecular weight of 912.61 g/mol, XLogP of -7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for pentalithium;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]diazenyl]-5,7-dihydronaphthalene-5,7-diide-1-sulfonate is sourced from PubChem (CID 170672491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).