methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate

C116H122N32O38S8 — CID 161132228

About methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate

methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate (PubChem CID 161132228) has the molecular formula C116H122N32O38S8 and a molecular weight of 2828.97 g/mol. Its IUPAC name is methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate
• PubChem CID: 161132228
• Molecular Formula: C116H122N32O38S8
• Molecular Weight: 2828.97 g/mol
• Exact Mass: 2826.64
• IUPAC Name: methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate
• SMILES: CCCCNc1nc(Nc2ccc(Nc3nc(NCCCC)nc(Nc4cc(S(=O)(=O)OC)cc5cc(SOOOC)c(/N=N/c6ccccc6C(=O)OC)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)OC)cc3cc(SOOOC)c(/N=N/c4ccccc4C(=O)OC)c(O)c23)n1.COOOSc1cc2cc(S(=O)(=O)OC)cc(Nc3nc(NCCCN4CCN(CCCNc5nc(Nc6cc(S(=O)(=O)OC)cc7cc(SOOOC)c(/N=N/c8ccccc8C(=O)OC)c(O)c67)[nH]c(=O)n5)CC4)nc(=O)[nH]3)c2c(O)c1/N=N/c1ccccc1C(=O)OC
• InChI: InChI=1S/C60H62N16O18S4.C56H60N16O20S4/c1-9-11-25-61-55-67-57(71-59(69-55)65-43-31-37(97(81,82)89-7)27-33-29-45(95-93-91-87-5)49(51(77)47(33)43)75-73-41-19-15-13-17-39(41)53(79)85-3)63-35-21-23-36(24-22-35)64-58-68-56(62-26-12-10-2)70-60(72-58)66-44-32-38(98(83,84)90-8)28-34-30-46(96-94-92-88-6)50(52(78)48(34)44)76-74-42-20-16-14-18-40(42)54(80)86-4;1-83-49(75)35-13-7-9-15-37(35)67-69-45-41(93-91-89-85-3)27-31-25-33(95(79,80)87-5)29-39(43(31)47(45)73)59-53-61-51(63-55(77)65-53)57-17-11-19-71-21-23-72(24-22-71)20-12-18-58-52-62-54(66-56(78)64-52)60-40-30-34(96(81,82)88-6)26-32-28-42(94-92-90-86-4)46(48(74)44(32)40)70-68-38-16-10-8-14-36(38)50(76)84-2/h13-24,27-32,77-78H,9-12,25-26H2,1-8H3,(H3,61,63,65,67,69,71)(H3,62,64,66,68,70,72);7-10,13-16,25-30,73-74H,11-12,17-24H2,1-6H3,(H3,57,59,61,63,65,77)(H3,58,60,62,64,66,78)/b75-73+,76-74+;69-67+,70-68+
• InChIKey: UMIOXZAXVPSRHJ-VPYQAYTBSA-N
• XLogP: 21.16
• TPSA: 890.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 72
• Rotatable Bonds: 66
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2828.97
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	72

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate?

The IUPAC name of methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate (CID 161132228) is methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate.

What is the SMILES notation for methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate?

The canonical SMILES for methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate is CCCCNc1nc(Nc2ccc(Nc3nc(NCCCC)nc(Nc4cc(S(=O)(=O)OC)cc5cc(SOOOC)c(/N=N/c6ccccc6C(=O)OC)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)OC)cc3cc(SOOOC)c(/N=N/c4ccccc4C(=O)OC)c(O)c23)n1.COOOSc1cc2cc(S(=O)(=O)OC)cc(Nc3nc(NCCCN4CCN(CCCNc5nc(Nc6cc(S(=O)(=O)OC)cc7cc(SOOOC)c(/N=N/c8ccccc8C(=O)OC)c(O)c67)[nH]c(=O)n5)CC4)nc(=O)[nH]3)c2c(O)c1/N=N/c1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate?

The InChIKey is UMIOXZAXVPSRHJ-VPYQAYTBSA-N. The full InChI is InChI=1S/C60H62N16O18S4.C56H60N16O20S4/c1-9-11-25-61-55-67-57(71-59(69-55)65-43-31-37(97(81,82)89-7)27-33-29-45(95-93-91-87-5)49(51(77)47(33)43)75-73-41-19-15-13-17-39(41)53(79)85-3)63-35-21-23-36(24-22-35)64-58-68-56(62-26-12-10-2)70-60(72-58)66-44-32-38(98(83,84)90-8)28-34-30-46(96-94-92-88-6)50(52(78)48(34)44)76-74-42-20-16-14-18-40(42)54(80)86-4;1-83-49(75)35-13-7-9-15-37(35)67-69-45-41(93-91-89-85-3)27-31-25-33(95(79,80)87-5)29-39(43(31)47(45)73)59-53-61-51(63-55(77)65-53)57-17-11-19-71-21-23-72(24-22-71)20-12-18-58-52-62-54(66-56(78)64-52)60-40-30-34(96(81,82)88-6)26-32-28-42(94-92-90-86-4)46(48(74)44(32)40)70-68-38-16-10-8-14-36(38)50(76)84-2/h13-24,27-32,77-78H,9-12,25-26H2,1-8H3,(H3,61,63,65,67,69,71)(H3,62,64,66,68,70,72);7-10,13-16,25-30,73-74H,11-12,17-24H2,1-6H3,(H3,57,59,61,63,65,77)(H3,58,60,62,64,66,78)/b75-73+,76-74+;69-67+,70-68+.

What are the key properties of methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate?

methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate has a molecular weight of 2828.97 g/mol, XLogP of 21.16, 66 rotatable bonds, 16 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate;methyl 2-[[1-hydroxy-8-[[4-[3-[4-[3-[[2-[[8-hydroxy-7-[(2-methoxycarbonylphenyl)diazenyl]-6-methoxyperoxysulfanyl-3-methoxysulfonylnaphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]propyl]piperazin-1-yl]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-methoxyperoxysulfanyl-6-methoxysulfonylnaphthalen-2-yl]diazenyl]benzoate is sourced from PubChem (CID 161132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).