2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C95H84N28O31S10 — CID 121346357

About 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 121346357) has the molecular formula C95H84N28O31S10 and a molecular weight of 2434.55 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 121346357
• Molecular Formula: C95H84N28O31S10
• Molecular Weight: 2434.55 g/mol
• Exact Mass: 2432.31
• IUPAC Name: 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(Nc2nc(Nc3ccc(CNc4nc(Nc5ccc(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)c(C)c5)nc(Nc5cc(C)c(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)cc5OCCCS(=O)(=O)O)n4)cc3)nc(Nc3cc(C)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)O
• InChI: InChI=1S/C95H84N28O31S10/c1-54-43-65(19-33-74(54)116-118-76-35-21-66(47-86(76)155(124)125)112-108-60-11-25-70(26-12-60)158(132,133)134)99-93-104-91(105-95(107-93)101-83-46-57(4)81(52-85(83)154-40-6-42-157(129,130)131)123-121-79-38-24-69(50-89(79)164(150,151)152)115-111-63-17-31-73(32-18-63)161(141,142)143)97-59-9-7-58(8-10-59)53-96-90-102-92(98-64-20-34-75(55(2)44-64)117-119-77-36-22-67(48-87(77)162(144,145)146)113-109-61-13-27-71(28-14-61)159(135,136)137)106-94(103-90)100-82-45-56(3)80(51-84(82)153-39-5-41-156(126,127)128)122-120-78-37-23-68(49-88(78)163(147,148)149)114-110-62-15-29-72(30-16-62)160(138,139)140/h7-38,43-52H,5-6,39-42,53H2,1-4H3,(H,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H3,96,98,100,102,103,106)(H3,97,99,101,104,105,107)/b112-108+,113-109+,114-110+,115-111+,118-116+,119-117+,122-120+,123-121+
• InChIKey: HMNZKWMXCOHVAU-QWUYJILYSA-N
• XLogP: 22.56
• TPSA: 892.37 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 49
• Rotatable Bonds: 47
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2434.55
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 121346357) is 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1cc(Nc2nc(Nc3ccc(CNc4nc(Nc5ccc(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)c(C)c5)nc(Nc5cc(C)c(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)cc5OCCCS(=O)(=O)O)n4)cc3)nc(Nc3cc(C)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)O.

What is the InChIKey of 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The InChIKey is HMNZKWMXCOHVAU-QWUYJILYSA-N. The full InChI is InChI=1S/C95H84N28O31S10/c1-54-43-65(19-33-74(54)116-118-76-35-21-66(47-86(76)155(124)125)112-108-60-11-25-70(26-12-60)158(132,133)134)99-93-104-91(105-95(107-93)101-83-46-57(4)81(52-85(83)154-40-6-42-157(129,130)131)123-121-79-38-24-69(50-89(79)164(150,151)152)115-111-63-17-31-73(32-18-63)161(141,142)143)97-59-9-7-58(8-10-59)53-96-90-102-92(98-64-20-34-75(55(2)44-64)117-119-77-36-22-67(48-87(77)162(144,145)146)113-109-61-13-27-71(28-14-61)159(135,136)137)106-94(103-90)100-82-45-56(3)80(51-84(82)153-39-5-41-156(126,127)128)122-120-78-37-23-68(49-88(78)163(147,148)149)114-110-62-15-29-72(30-16-62)160(138,139)140/h7-38,43-52H,5-6,39-42,53H2,1-4H3,(H,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H3,96,98,100,102,103,106)(H3,97,99,101,104,105,107)/b112-108+,113-109+,114-110+,115-111+,118-116+,119-117+,122-120+,123-121+.

What are the key properties of 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 2434.55 g/mol, XLogP of 22.56, 47 rotatable bonds, 16 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 121346357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).