2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C37H41N13O21S8 — CID 132541120

IUPAC2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCC(=O)Nc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(N)cc2Nc2nc(NCCS(=O)(=O)O)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C37H41N13O21S8/c1-20(51)40-26-17-29(32(73-10-3-12-75(57,58)59)19-28(26)47-46-24-6-4-21(50(52)53)14-34(24)79(69,70)71)49-48-27-18-31(72-9-2-11-74(54,55)56)23(38)16-25(27)41-36-43-35(39-8-13-76(60,61)62)44-37(45-36)42-30-15-22(77(63,64)65)5-7-33(30)78(66,67)68/h4-7,14-19H,2-3,8-13,38H2,1H3,(H,40,51)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,39,41,42,43,44,45)/b47-46+,49-48+
InChIKeyKEWOTGGPFQBZOJ-XNEYRAROSA-N
MW1260.34 g/mol
LogP5.42
Rot. Bonds27

About 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 132541120) has the molecular formula C37H41N13O21S8 and a molecular weight of 1260.34 g/mol. Its IUPAC name is 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID132541120
Molecular FormulaC37H41N13O21S8
Molecular Weight1260.34 g/mol
Exact Mass1259.03
IUPAC Name2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCC(=O)Nc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(N)cc2Nc2nc(NCCS(=O)(=O)O)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C37H41N13O21S8/c1-20(51)40-26-17-29(32(73-10-3-12-75(57,58)59)19-28(26)47-46-24-6-4-21(50(52)53)14-34(24)79(69,70)71)49-48-27-18-31(72-9-2-11-74(54,55)56)23(38)16-25(27)41-36-43-35(39-8-13-76(60,61)62)44-37(45-36)42-30-15-22(77(63,64)65)5-7-33(30)78(66,67)68/h4-7,14-19H,2-3,8-13,38H2,1H3,(H,40,51)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,39,41,42,43,44,45)/b47-46+,49-48+
InChIKeyKEWOTGGPFQBZOJ-XNEYRAROSA-N
XLogP5.42
TPSA548.68 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.34
LogP ≤ 55.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

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': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid with MolForge

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Related Compounds

2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide
CID 162252924
8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid
CID 140938935
2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
CID 58163389
2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)
CID 157263043
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide
CID 160821554
2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
CID 58163341
3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid
CID 87693576
3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid
CID 87693575
2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid
CID 59372677
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 132582656

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 132541120) is 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CC(=O)Nc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(N)cc2Nc2nc(NCCS(=O)(=O)O)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.
What is the InChIKey of 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is KEWOTGGPFQBZOJ-XNEYRAROSA-N. The full InChI is InChI=1S/C37H41N13O21S8/c1-20(51)40-26-17-29(32(73-10-3-12-75(57,58)59)19-28(26)47-46-24-6-4-21(50(52)53)14-34(24)79(69,70)71)49-48-27-18-31(72-9-2-11-74(54,55)56)23(38)16-25(27)41-36-43-35(39-8-13-76(60,61)62)44-37(45-36)42-30-15-22(77(63,64)65)5-7-33(30)78(66,67)68/h4-7,14-19H,2-3,8-13,38H2,1H3,(H,40,51)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,39,41,42,43,44,45)/b47-46+,49-48+.
What are the key properties of 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 1260.34 g/mol, XLogP of 5.42, 27 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-acetamido-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 132541120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).