7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

C85H84ClN25O37S9 — CID 158372926

About 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 158372926) has the molecular formula C85H84ClN25O37S9 and a molecular weight of 2371.80 g/mol. Its IUPAC name is 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 158372926
• Molecular Formula: C85H84ClN25O37S9
• Molecular Weight: 2371.80 g/mol
• Exact Mass: 2369.26
• IUPAC Name: 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: CC1CN(c2nc(O)nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(O)c34)n2)C(C)CN1C.CNc1cccc(CNCc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)n2)c1.Nc1ccc2cc(SOOO)cc(O)c2c1/N=N/c1ccc(Nc2nc(NCCSOOO)nc(N(CCO)CCO)n2)cc1SOOO
• InChI: InChI=1S/C32H27ClN8O13S4.C28H28N8O12S2.C25H29N9O12S3/c1-34-18-5-2-4-16(10-18)14-35-15-26-37-31(33)39-32(38-26)36-23-13-19(56(44,45)46)11-17-12-24(55-54-53-43)28(29(42)27(17)23)41-40-22-9-8-20-21(30(22)58(50,51)52)6-3-7-25(20)57(47,48)49;1-12-11-36(13(2)10-35(12)3)27-30-26(31-28(42)32-27)29-19-9-18(50(44,45)46)7-14-8-20(49-48-47-43)22(23(37)21(14)19)34-33-17-5-15(24(38)39)4-16(6-17)25(40)41;26-17-3-1-14-11-16(48-45-42-39)13-19(37)21(14)22(17)33-32-18-4-2-15(12-20(18)49-46-43-40)28-24-29-23(27-5-10-47-44-41-38)30-25(31-24)34(6-8-35)7-9-36/h2-13,34-35,42-43H,14-15H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,36,37,38,39);4-9,12-13,37,43H,10-11H2,1-3H3,(H,38,39)(H,40,41)(H,44,45,46)(H2,29,30,31,32,42);1-4,11-13,35-40H,5-10,26H2,(H2,27,28,29,30,31)/b41-40+;34-33+;33-32+
• InChIKey: GUVMRAXCOKYFEY-KNLPHBRFSA-N
• XLogP: 14.99
• TPSA: 905.00 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 61
• Rotatable Bonds: 47
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2371.80
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 158372926) is 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is CC1CN(c2nc(O)nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(O)c34)n2)C(C)CN1C.CNc1cccc(CNCc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)n2)c1.Nc1ccc2cc(SOOO)cc(O)c2c1/N=N/c1ccc(Nc2nc(NCCSOOO)nc(N(CCO)CCO)n2)cc1SOOO.

What is the InChIKey of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is GUVMRAXCOKYFEY-KNLPHBRFSA-N. The full InChI is InChI=1S/C32H27ClN8O13S4.C28H28N8O12S2.C25H29N9O12S3/c1-34-18-5-2-4-16(10-18)14-35-15-26-37-31(33)39-32(38-26)36-23-13-19(56(44,45)46)11-17-12-24(55-54-53-43)28(29(42)27(17)23)41-40-22-9-8-20-21(30(22)58(50,51)52)6-3-7-25(20)57(47,48)49;1-12-11-36(13(2)10-35(12)3)27-30-26(31-28(42)32-27)29-19-9-18(50(44,45)46)7-14-8-20(49-48-47-43)22(23(37)21(14)19)34-33-17-5-15(24(38)39)4-16(6-17)25(40)41;26-17-3-1-14-11-16(48-45-42-39)13-19(37)21(14)22(17)33-32-18-4-2-15(12-20(18)49-46-43-40)28-24-29-23(27-5-10-47-44-41-38)30-25(31-24)34(6-8-35)7-9-36/h2-13,34-35,42-43H,14-15H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,36,37,38,39);4-9,12-13,37,43H,10-11H2,1-3H3,(H,38,39)(H,40,41)(H,44,45,46)(H2,29,30,31,32,42);1-4,11-13,35-40H,5-10,26H2,(H2,27,28,29,30,31)/b41-40+;34-33+;33-32+.

What are the key properties of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 2371.80 g/mol, XLogP of 14.99, 47 rotatable bonds, 24 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;2-[[8-[[4-chloro-6-[[[3-(methylamino)phenyl]methylamino]methyl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;5-[[1-hydroxy-8-[[4-hydroxy-6-(2,4,5-trimethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 158372926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).