nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate

C86H49Li9N18O27S11 — CID 160870282

About nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate

nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate (PubChem CID 160870282) has the molecular formula C86H49Li9N18O27S11 and a molecular weight of 2181.64 g/mol. Its IUPAC name is nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate
• PubChem CID: 160870282
• Molecular Formula: C86H49Li9N18O27S11
• Molecular Weight: 2181.64 g/mol
• Exact Mass: 2180.14
• IUPAC Name: nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate
• SMILES: Cc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1nc(-c2ccc3ccccc3c2)c(/N=N/c2cc(S(=O)(=O)[O-])c3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)s1.Cc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c3c2)c(-c2ccc3ccccc3c2)c1C#N.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C44H29N9O12S5.C42H29N9O15S6.9Li/c1-24-35(22-45)41(47-28-11-15-31(16-12-28)67(54,55)56)49-42(48-29-13-17-32(18-14-29)68(57,58)59)40(24)51-52-43-36(23-46)39(27-10-9-25-5-2-3-6-26(25)19-27)44(66-43)53-50-30-20-34-33(38(21-30)70(63,64)65)7-4-8-37(34)69(60,61)62;1-22-34(21-43)39(44-26-8-12-30(13-9-26)69(53,54)55)47-40(45-27-10-14-31(15-11-27)70(56,57)58)37(22)49-51-42-46-38(25-7-6-23-4-2-3-5-24(23)16-25)41(67-42)50-48-28-17-32-33(35(18-28)71(59,60)61)19-29(68-66-65-52)20-36(32)72(62,63)64;;;;;;;;;/h2-21H,1H3,(H2,47,48,49)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);2-20,52H,1H3,(H2,44,45,47)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;;;;/q;;9*+1/p-9/b52-51+,53-50+;50-48+,51-49+
• InChIKey: SLQXXIRGGBUETP-MBLKKEFYSA-E
• XLogP: -10.00
• TPSA: 756.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 48
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2181.64
LogP ≤ 5	-10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

The IUPAC name of nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate (CID 160870282) is nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate.

What is the SMILES notation for nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

The canonical SMILES for nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1nc(-c2ccc3ccccc3c2)c(/N=N/c2cc(S(=O)(=O)[O-])c3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)s1.Cc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c3c2)c(-c2ccc3ccccc3c2)c1C#N.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

The InChIKey is SLQXXIRGGBUETP-MBLKKEFYSA-E. The full InChI is InChI=1S/C44H29N9O12S5.C42H29N9O15S6.9Li/c1-24-35(22-45)41(47-28-11-15-31(16-12-28)67(54,55)56)49-42(48-29-13-17-32(18-14-29)68(57,58)59)40(24)51-52-43-36(23-46)39(27-10-9-25-5-2-3-6-26(25)19-27)44(66-43)53-50-30-20-34-33(38(21-30)70(63,64)65)7-4-8-37(34)69(60,61)62;1-22-34(21-43)39(44-26-8-12-30(13-9-26)69(53,54)55)47-40(45-27-10-14-31(15-11-27)70(56,57)58)37(22)49-51-42-46-38(25-7-6-23-4-2-3-5-24(23)16-25)41(67-42)50-48-28-17-32-33(35(18-28)71(59,60)61)19-29(68-66-65-52)20-36(32)72(62,63)64;;;;;;;;;/h2-21H,1H3,(H2,47,48,49)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);2-20,52H,1H3,(H2,44,45,47)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;;;;/q;;9*+1/p-9/b52-51+,53-50+;50-48+,51-49+;;;;;;;;;.

What are the key properties of nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate has a molecular weight of 2181.64 g/mol, XLogP of -10.00, 29 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate is sourced from PubChem (CID 160870282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).