pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)

C88H60Cl4Li5N19Na2O32S12 — CID 159978526

About pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)

pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) (PubChem CID 159978526) has the molecular formula C88H60Cl4Li5N19Na2O32S12 and a molecular weight of 2502.85 g/mol. Its IUPAC name is pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide).

Molecular Properties

• Compound Name: pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)
• PubChem CID: 159978526
• Molecular Formula: C88H60Cl4Li5N19Na2O32S12
• Molecular Weight: 2502.85 g/mol
• Exact Mass: 2498.96
• IUPAC Name: pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)
• SMILES: CCCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(N)c2C#N)cc1.CCCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)[O-])c4c[c-]cc(S(=O)(=O)[O-])c4c3)sc(/N=N/c3c(Nc4c[c-]c(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)[O-])c4)c(C#N)c3C)c2C#N)cc1.Cc1cc(Nc2c[c-]c(Cl)cc2)nc(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)c1C#N.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+]
• InChI: InChI=1S/C44H30Cl2N10O10S4.C25H21N5O7S3.C19H13Cl2N4O3S.5Li.2Na.4O3S/c1-3-5-38(57)49-26-12-8-24(9-13-26)39-33(22-48)43(67-44(39)56-53-29-18-31-30(36(20-29)69(61,62)63)6-4-7-35(31)68(58,59)60)55-54-40-23(2)32(21-47)41(52-42(40)50-27-14-10-25(45)11-15-27)51-28-16-17-34(46)37(19-28)70(64,65)66;1-2-4-22(31)28-15-9-7-14(8-10-15)23-19(13-26)24(27)38-25(23)30-29-16-11-18-17(21(12-16)40(35,36)37)5-3-6-20(18)39(32,33)34;1-11-8-18(23-13-4-2-12(20)3-5-13)25-19(15(11)10-22)24-14-6-7-16(21)17(9-14)29(26,27)28;;;;;;;;4*1-4(2)3/h6-10,12-20H,3,5H2,1-2H3,(H,49,57)(H2,50,51,52)(H,58,59,60)(H,61,62,63)(H,64,65,66);3,5-12H,2,4,27H2,1H3,(H,28,31)(H,32,33,34)(H,35,36,37);2,4-9H,1H3,(H2,23,24,25)(H,26,27,28);;;;;;;;;;;/q-2;;-1;7*+1;;;;/p-4/b55-54+,56-53+;30-29+
• InChIKey: NYGLMMCVEKFKPE-KZFFRANHSA-J
• XLogP: -3.87
• TPSA: 869.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 49
• Rotatable Bonds: 28
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2502.85
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	49

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;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?

The IUPAC name of pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) (CID 159978526) is pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide).

What is the SMILES notation for pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?

The canonical SMILES for pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) is CCCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(N)c2C#N)cc1.CCCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)[O-])c4c[c-]cc(S(=O)(=O)[O-])c4c3)sc(/N=N/c3c(Nc4c[c-]c(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)[O-])c4)c(C#N)c3C)c2C#N)cc1.Cc1cc(Nc2c[c-]c(Cl)cc2)nc(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)c1C#N.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].

What is the InChIKey of pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?

The InChIKey is NYGLMMCVEKFKPE-KZFFRANHSA-J. The full InChI is InChI=1S/C44H30Cl2N10O10S4.C25H21N5O7S3.C19H13Cl2N4O3S.5Li.2Na.4O3S/c1-3-5-38(57)49-26-12-8-24(9-13-26)39-33(22-48)43(67-44(39)56-53-29-18-31-30(36(20-29)69(61,62)63)6-4-7-35(31)68(58,59)60)55-54-40-23(2)32(21-47)41(52-42(40)50-27-14-10-25(45)11-15-27)51-28-16-17-34(46)37(19-28)70(64,65)66;1-2-4-22(31)28-15-9-7-14(8-10-15)23-19(13-26)24(27)38-25(23)30-29-16-11-18-17(21(12-16)40(35,36)37)5-3-6-20(18)39(32,33)34;1-11-8-18(23-13-4-2-12(20)3-5-13)25-19(15(11)10-22)24-14-6-7-16(21)17(9-14)29(26,27)28;;;;;;;;4*1-4(2)3/h6-10,12-20H,3,5H2,1-2H3,(H,49,57)(H2,50,51,52)(H,58,59,60)(H,61,62,63)(H,64,65,66);3,5-12H,2,4,27H2,1H3,(H,28,31)(H,32,33,34)(H,35,36,37);2,4-9H,1H3,(H2,23,24,25)(H,26,27,28);;;;;;;;;;;/q-2;;-1;7*+1;;;;/p-4/b55-54+,56-53+;30-29+;;;;;;;;;;;;.

What are the key properties of pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?

pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) has a molecular weight of 2502.85 g/mol, XLogP of -3.87, 28 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for pentalithium;disodium;3-[[5-amino-3-[4-(butanoylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[4-(butanoylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) is sourced from PubChem (CID 159978526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).