2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid

C94H80N26O14S4 — CID 158200477

About 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid

2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid (PubChem CID 158200477) has the molecular formula C94H80N26O14S4 and a molecular weight of 1926.11 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
• PubChem CID: 158200477
• Molecular Formula: C94H80N26O14S4
• Molecular Weight: 1926.11 g/mol
• Exact Mass: 1924.52
• IUPAC Name: 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
• SMILES: CCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)ccc1Cc1nc(Cc2ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)cc2C)nc(NCc2cccc(CNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5)cc4C)nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccccc6)cc5S(=O)(=O)O)cc4OCC)n3)c2)n1
• InChI: InChI=1S/C94H80N26O14S4/c1-5-133-85-53-75(117-119-83-46-38-77(55-87(83)137(127,128)129)115-105-65-16-9-7-10-17-65)23-21-64(85)52-90-99-89(51-63-20-22-73(48-59(63)3)113-111-69-28-24-67(25-29-69)107-109-71-32-40-79(41-33-71)135(121,122)123)100-91(101-90)95-57-61-14-13-15-62(50-61)58-96-92-102-93(97-81-44-36-74(49-60(81)4)114-112-70-30-26-68(27-31-70)108-110-72-34-42-80(43-35-72)136(124,125)126)104-94(103-92)98-82-45-37-76(54-86(82)134-6-2)118-120-84-47-39-78(56-88(84)138(130,131)132)116-106-66-18-11-8-12-19-66/h7-50,53-56H,5-6,51-52,57-58H2,1-4H3,(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,95,99,100,101)(H3,96,97,98,102,103,104)/b109-107+,110-108+,113-111+,114-112+,115-105+,116-106+,119-117+,120-118+
• InChIKey: AOVDEXIADGZZOA-LETJJNQNSA-N
• XLogP: 25.67
• TPSA: 559.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 38
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1926.11
LogP ≤ 5	25.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid (CID 158200477) is 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid.

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

The canonical SMILES for 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid is CCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)ccc1Cc1nc(Cc2ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)cc2C)nc(NCc2cccc(CNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5)cc4C)nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccccc6)cc5S(=O)(=O)O)cc4OCC)n3)c2)n1.

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

The InChIKey is AOVDEXIADGZZOA-LETJJNQNSA-N. The full InChI is InChI=1S/C94H80N26O14S4/c1-5-133-85-53-75(117-119-83-46-38-77(55-87(83)137(127,128)129)115-105-65-16-9-7-10-17-65)23-21-64(85)52-90-99-89(51-63-20-22-73(48-59(63)3)113-111-69-28-24-67(25-29-69)107-109-71-32-40-79(41-33-71)135(121,122)123)100-91(101-90)95-57-61-14-13-15-62(50-61)58-96-92-102-93(97-81-44-36-74(49-60(81)4)114-112-70-30-26-68(27-31-70)108-110-72-34-42-80(43-35-72)136(124,125)126)104-94(103-92)98-82-45-37-76(54-86(82)134-6-2)118-120-84-47-39-78(56-88(84)138(130,131)132)116-106-66-18-11-8-12-19-66/h7-50,53-56H,5-6,51-52,57-58H2,1-4H3,(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,95,99,100,101)(H3,96,97,98,102,103,104)/b109-107+,110-108+,113-111+,114-112+,115-105+,116-106+,119-117+,120-118+.

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

2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid has a molecular weight of 1926.11 g/mol, XLogP of 25.67, 38 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-ethoxy-4-[[4-[[3-[[[4-[2-ethoxy-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[2-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid is sourced from PubChem (CID 158200477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).