2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

C57H48N10O17S4 — CID 144937707

About 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 144937707) has the molecular formula C57H48N10O17S4 and a molecular weight of 1273.33 g/mol. Its IUPAC name is 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• PubChem CID: 144937707
• Molecular Formula: C57H48N10O17S4
• Molecular Weight: 1273.33 g/mol
• Exact Mass: 1272.21
• IUPAC Name: 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• SMILES: CCCCOc1cc(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(/N=N/c4ccc(/N=N/c5cc(OC)c(/N=N/c6c(S(=O)(=O)O)cc7cc(-n8nc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9n8)ccc7c6O)cc5C)cc4C)c(OC)c3)ccc12
• InChI: InChI=1S/C57H48N10O17S4/c1-6-7-18-84-49-27-38(85(70,71)72)23-33-21-35(9-12-40(33)49)58-57(69)32-8-15-45(50(24-32)82-4)61-60-44-16-10-36(19-30(44)2)59-62-47-29-51(83-5)48(20-31(47)3)63-64-55-53(88(79,80)81)25-34-22-37(11-13-41(34)56(55)68)67-65-46-17-14-42-43(54(46)66-67)26-39(86(73,74)75)28-52(42)87(76,77)78/h8-17,19-29,68H,6-7,18H2,1-5H3,(H,58,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/b61-60+,62-59+,64-63+
• InChIKey: SEQXCCSPLUNQAZ-NFHYIWKYSA-N
• XLogP: 12.88
• TPSA: 399.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1273.33
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The IUPAC name of 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 144937707) is 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

What is the SMILES notation for 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The canonical SMILES for 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is CCCCOc1cc(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(/N=N/c4ccc(/N=N/c5cc(OC)c(/N=N/c6c(S(=O)(=O)O)cc7cc(-n8nc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9n8)ccc7c6O)cc5C)cc4C)c(OC)c3)ccc12.

What is the InChIKey of 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The InChIKey is SEQXCCSPLUNQAZ-NFHYIWKYSA-N. The full InChI is InChI=1S/C57H48N10O17S4/c1-6-7-18-84-49-27-38(85(70,71)72)23-33-21-35(9-12-40(33)49)58-57(69)32-8-15-45(50(24-32)82-4)61-60-44-16-10-36(19-30(44)2)59-62-47-29-51(83-5)48(20-31(47)3)63-64-55-53(88(79,80)81)25-34-22-37(11-13-41(34)56(55)68)67-65-46-17-14-42-43(54(46)66-67)26-39(86(73,74)75)28-52(42)87(76,77)78/h8-17,19-29,68H,6-7,18H2,1-5H3,(H,58,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/b61-60+,62-59+,64-63+.

What are the key properties of 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1273.33 g/mol, XLogP of 12.88, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 144937707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).