2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

C55H54N16O20S2 — CID 22942447

About 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 22942447) has the molecular formula C55H54N16O20S2 and a molecular weight of 1323.26 g/mol. Its IUPAC name is 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 22942447
• Molecular Formula: C55H54N16O20S2
• Molecular Weight: 1323.26 g/mol
• Exact Mass: 1322.31
• IUPAC Name: 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: Cc1cc2cc(S(=O)(=O)O)cc(Nc3nc(NCCO)nc(Nc4ccc(Nc5nc(NCCO)nc(Nc6cc(S(=O)(=O)O)cc7cc(C)c(/N=N/c8ccc(COO)c(COO)c8)c(O)c67)n5)c(C(=O)O)c4)n3)c2c(O)c1/N=N/c1ccc(COO)c(COO)c1
• InChI: InChI=1S/C55H54N16O20S2/c1-26-13-30-17-37(92(82,83)84)20-41(43(30)47(74)45(26)70-68-35-5-3-28(22-88-78)32(15-35)24-90-80)60-54-64-50(56-9-11-72)62-52(66-54)58-34-7-8-40(39(19-34)49(76)77)59-53-63-51(57-10-12-73)65-55(67-53)61-42-21-38(93(85,86)87)18-31-14-27(2)46(48(75)44(31)42)71-69-36-6-4-29(23-89-79)33(16-36)25-91-81/h3-8,13-21,72-75,78-81H,9-12,22-25H2,1-2H3,(H,76,77)(H,82,83,84)(H,85,86,87)(H3,56,58,60,62,64,66)(H3,57,59,61,63,65,67)/b70-68+,71-69+
• InChIKey: WBBVIURPKRQURK-LHKZJUFUSA-N
• XLogP: 9.15
• TPSA: 543.76 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1323.26
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

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 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 22942447) is 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is Cc1cc2cc(S(=O)(=O)O)cc(Nc3nc(NCCO)nc(Nc4ccc(Nc5nc(NCCO)nc(Nc6cc(S(=O)(=O)O)cc7cc(C)c(/N=N/c8ccc(COO)c(COO)c8)c(O)c67)n5)c(C(=O)O)c4)n3)c2c(O)c1/N=N/c1ccc(COO)c(COO)c1.

What is the InChIKey of 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is WBBVIURPKRQURK-LHKZJUFUSA-N. The full InChI is InChI=1S/C55H54N16O20S2/c1-26-13-30-17-37(92(82,83)84)20-41(43(30)47(74)45(26)70-68-35-5-3-28(22-88-78)32(15-35)24-90-80)60-54-64-50(56-9-11-72)62-52(66-54)58-34-7-8-40(39(19-34)49(76)77)59-53-63-51(57-10-12-73)65-55(67-53)61-42-21-38(93(85,86)87)18-31-14-27(2)46(48(75)44(31)42)71-69-36-6-4-29(23-89-79)33(16-36)25-91-81/h3-8,13-21,72-75,78-81H,9-12,22-25H2,1-2H3,(H,76,77)(H,82,83,84)(H,85,86,87)(H3,56,58,60,62,64,66)(H3,57,59,61,63,65,67)/b70-68+,71-69+.

What are the key properties of 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1323.26 g/mol, XLogP of 9.15, 29 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[[4-[[7-[[3,4-bis(hydroperoxymethyl)phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 22942447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).