7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C54H50N8O18S4 — CID 89274719

About 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 89274719) has the molecular formula C54H50N8O18S4 and a molecular weight of 1227.30 g/mol. Its IUPAC name is 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 89274719
• Molecular Formula: C54H50N8O18S4
• Molecular Weight: 1227.30 g/mol
• Exact Mass: 1226.21
• IUPAC Name: 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: Cc1cc(NC(=O)c2ccc(N)cc2)c(OCCOCCOCCOc2cc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)cc2NC(=O)c2ccc(N)cc2)cc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C54H50N8O18S4/c1-31-21-47(57-53(63)33-3-9-37(55)10-4-33)49(29-45(31)61-59-39-13-7-35-23-41(81(65,66)67)27-51(43(35)25-39)83(71,72)73)79-19-17-77-15-16-78-18-20-80-50-30-46(32(2)22-48(50)58-54(64)34-5-11-38(56)12-6-34)62-60-40-14-8-36-24-42(82(68,69)70)28-52(44(36)26-40)84(74,75)76/h3-14,21-30H,15-20,55-56H2,1-2H3,(H,57,63)(H,58,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b61-59+,62-60+
• InChIKey: BRIYAYWDZXHLNX-SETLJMOUSA-N
• XLogP: 9.59
• TPSA: 414.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.30
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 89274719) is 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is Cc1cc(NC(=O)c2ccc(N)cc2)c(OCCOCCOCCOc2cc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)cc2NC(=O)c2ccc(N)cc2)cc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.

What is the InChIKey of 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is BRIYAYWDZXHLNX-SETLJMOUSA-N. The full InChI is InChI=1S/C54H50N8O18S4/c1-31-21-47(57-53(63)33-3-9-37(55)10-4-33)49(29-45(31)61-59-39-13-7-35-23-41(81(65,66)67)27-51(43(35)25-39)83(71,72)73)79-19-17-77-15-16-78-18-20-80-50-30-46(32(2)22-48(50)58-54(64)34-5-11-38(56)12-6-34)62-60-40-14-8-36-24-42(82(68,69)70)28-52(44(36)26-40)84(74,75)76/h3-14,21-30H,15-20,55-56H2,1-2H3,(H,57,63)(H,58,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b61-59+,62-60+.

What are the key properties of 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 1227.30 g/mol, XLogP of 9.59, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 89274719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).