2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid

C115H93Cl4N35O42S13 — CID 90936367

About 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid

2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid (PubChem CID 90936367) has the molecular formula C115H93Cl4N35O42S13 and a molecular weight of 3195.89 g/mol. Its IUPAC name is 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid
• PubChem CID: 90936367
• Molecular Formula: C115H93Cl4N35O42S13
• Molecular Weight: 3195.89 g/mol
• Exact Mass: 3191.13
• IUPAC Name: 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid
• SMILES: Cc1cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2cc1/N=N/c1ccc(N)cc1N.Cc1cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2cc1/N=N/c1ccc(Nc2nc(Cl)nc(Nc3ccc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)c(O)c5c4N)c3)n2)cc1Nc1nc(Cl)nc(Nc2ccc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(C)c(/N=N/c5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1.Cc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(C)c(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c(O)c2c1N
• InChI: InChI=1S/C71H56Cl2N22O26S8.C27H21Cl2N9O10S3.C17H16N4O6S2/c1-29-6-8-37(22-45(29)88-94-62-54(128(116,117)118)20-35-17-32(4)60(64(96)56(35)58(62)74)92-90-49-25-40(122(98,99)100)11-14-51(49)125(107,108)109)76-68-80-66(72)81-69(84-68)78-39-10-13-44(86-87-47-28-43-34(16-31(47)3)19-42(124(104,105)106)27-53(43)127(113,114)115)48(24-39)79-71-83-67(73)82-70(85-71)77-38-9-7-30(2)46(23-38)89-95-63-55(129(119,120)121)21-36-18-33(5)61(65(97)57(36)59(63)75)93-91-50-26-41(123(101,102)103)12-15-52(50)126(110,111)112;1-11-3-4-14(31-27-33-25(28)32-26(29)34-27)9-16(11)35-38-23-19(51(46,47)48)8-13-7-12(2)22(24(39)20(13)21(23)30)37-36-17-10-15(49(40,41)42)5-6-18(17)50(43,44)45;1-9-4-10-5-12(28(22,23)24)7-17(29(25,26)27)13(10)8-16(9)21-20-15-3-2-11(18)6-14(15)19/h6-28,96-97H,74-75H2,1-5H3,(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H2,76,78,80,81,84)(H2,77,79,82,83,85);3-10,39H,30H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,31,32,33,34);2-8H,18-19H2,1H3,(H,22,23,24)(H,25,26,27)/b87-86+,92-90+,93-91+,94-88+,95-89+;37-36+,38-35+;21-20+
• InChIKey: CXHYQEXFUMZUOT-CTASAAMHSA-N
• XLogP: 25.74
• TPSA: 1271.52 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 64
• Rotatable Bonds: 39
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3195.89
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid?

The IUPAC name of 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid (CID 90936367) is 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid.

What is the SMILES notation for 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid?

The canonical SMILES for 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid is Cc1cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2cc1/N=N/c1ccc(N)cc1N.Cc1cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2cc1/N=N/c1ccc(Nc2nc(Cl)nc(Nc3ccc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)c(O)c5c4N)c3)n2)cc1Nc1nc(Cl)nc(Nc2ccc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(C)c(/N=N/c5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1.Cc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(C)c(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c(O)c2c1N.

What is the InChIKey of 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid?

The InChIKey is CXHYQEXFUMZUOT-CTASAAMHSA-N. The full InChI is InChI=1S/C71H56Cl2N22O26S8.C27H21Cl2N9O10S3.C17H16N4O6S2/c1-29-6-8-37(22-45(29)88-94-62-54(128(116,117)118)20-35-17-32(4)60(64(96)56(35)58(62)74)92-90-49-25-40(122(98,99)100)11-14-51(49)125(107,108)109)76-68-80-66(72)81-69(84-68)78-39-10-13-44(86-87-47-28-43-34(16-31(47)3)19-42(124(104,105)106)27-53(43)127(113,114)115)48(24-39)79-71-83-67(73)82-70(85-71)77-38-9-7-30(2)46(23-38)89-95-63-55(129(119,120)121)21-36-18-33(5)61(65(97)57(36)59(63)75)93-91-50-26-41(123(101,102)103)12-15-52(50)126(110,111)112;1-11-3-4-14(31-27-33-25(28)32-26(29)34-27)9-16(11)35-38-23-19(51(46,47)48)8-13-7-12(2)22(24(39)20(13)21(23)30)37-36-17-10-15(49(40,41)42)5-6-18(17)50(43,44)45;1-9-4-10-5-12(28(22,23)24)7-17(29(25,26)27)13(10)8-16(9)21-20-15-3-2-11(18)6-14(15)19/h6-28,96-97H,74-75H2,1-5H3,(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H2,76,78,80,81,84)(H2,77,79,82,83,85);3-10,39H,30H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,31,32,33,34);2-8H,18-19H2,1H3,(H,22,23,24)(H,25,26,27)/b87-86+,92-90+,93-91+,94-88+,95-89+;37-36+,38-35+;21-20+.

What are the key properties of 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid?

2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid has a molecular weight of 3195.89 g/mol, XLogP of 25.74, 39 rotatable bonds, 26 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 90936367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).