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

C90H78N26O14S4 — CID 158114019

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

6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 158114019) has the molecular formula C90H78N26O14S4 and a molecular weight of 1876.05 g/mol. Its IUPAC name is 6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 158114019
• Molecular Formula: C90H78N26O14S4
• Molecular Weight: 1876.05 g/mol
• Exact Mass: 1874.51
• IUPAC Name: 6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: Cc1cc(Cc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(NC(CCCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5)c(C)c4)nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccccc6)cc5S(=O)(=O)O)c(C)c4)n3)C(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C90H78N26O14S4/c1-55-47-59(18-40-75(55)111-107-65-24-20-63(21-25-65)103-105-67-28-36-73(37-29-67)131(119,120)121)51-84-95-85(52-60-19-41-76(56(2)48-60)113-115-79-44-34-71(53-82(79)133(125,126)127)109-101-61-13-7-5-8-14-61)97-90(96-84)94-81(86(117)118)17-11-12-46-91-87-98-88(92-69-32-42-77(57(3)49-69)112-108-66-26-22-64(23-27-66)104-106-68-30-38-74(39-31-68)132(122,123)124)100-89(99-87)93-70-33-43-78(58(4)50-70)114-116-80-45-35-72(54-83(80)134(128,129)130)110-102-62-15-9-6-10-16-62/h5-10,13-16,18-45,47-50,53-54,81H,11-12,17,46,51-52H2,1-4H3,(H,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,94,95,96,97)(H3,91,92,93,98,99,100)/b105-103+,106-104+,109-101+,110-102+,111-107+,112-108+,115-113+,116-114+
• InChIKey: ZREOLKKAANTEDC-YXSWLZQVSA-N
• XLogP: 24.42
• TPSA: 578.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1876.05
LogP ≤ 5	24.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 158114019) is 6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid is Cc1cc(Cc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(NC(CCCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5)c(C)c4)nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccccc6)cc5S(=O)(=O)O)c(C)c4)n3)C(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.

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

The InChIKey is ZREOLKKAANTEDC-YXSWLZQVSA-N. The full InChI is InChI=1S/C90H78N26O14S4/c1-55-47-59(18-40-75(55)111-107-65-24-20-63(21-25-65)103-105-67-28-36-73(37-29-67)131(119,120)121)51-84-95-85(52-60-19-41-76(56(2)48-60)113-115-79-44-34-71(53-82(79)133(125,126)127)109-101-61-13-7-5-8-14-61)97-90(96-84)94-81(86(117)118)17-11-12-46-91-87-98-88(92-69-32-42-77(57(3)49-69)112-108-66-26-22-64(23-27-66)104-106-68-30-38-74(39-31-68)132(122,123)124)100-89(99-87)93-70-33-43-78(58(4)50-70)114-116-80-45-35-72(54-83(80)134(128,129)130)110-102-62-15-9-6-10-16-62/h5-10,13-16,18-45,47-50,53-54,81H,11-12,17,46,51-52H2,1-4H3,(H,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,94,95,96,97)(H3,91,92,93,98,99,100)/b105-103+,106-104+,109-101+,110-102+,111-107+,112-108+,115-113+,116-114+.

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

6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 1876.05 g/mol, XLogP of 24.42, 37 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 158114019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).