3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid

C46H41N7O17S4 — CID 137194763

About 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid

3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid (PubChem CID 137194763) has the molecular formula C46H41N7O17S4 and a molecular weight of 1092.13 g/mol. Its IUPAC name is 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
• PubChem CID: 137194763
• Molecular Formula: C46H41N7O17S4
• Molecular Weight: 1092.13 g/mol
• Exact Mass: 1091.14
• IUPAC Name: 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(C(=O)Nc3cc4c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)c(C)c2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O
• InChI: InChI=1S/C46H41N7O17S4/c1-24-15-31(10-11-33(24)46(56)49-38-22-35-28(19-41(38)73(63,64)65)18-32(72(60,61)62)21-39(35)70-13-4-14-71(57,58)59)50-51-36-23-40(69-3)37(16-25(36)2)52-53-43-42(74(66,67)68)20-27-17-30(9-12-34(27)44(43)54)48-45(55)26-5-7-29(47)8-6-26/h5-12,15-23,54H,4,13-14,47H2,1-3H3,(H,48,55)(H,49,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b51-50+,53-52+
• InChIKey: VGQCXHKKNQXEFE-AKXDHJQESA-N
• XLogP: 8.64
• TPSA: 389.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.13
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid (CID 137194763) is 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid is COc1cc(/N=N/c2ccc(C(=O)Nc3cc4c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)c(C)c2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O.

What is the InChIKey of 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The InChIKey is VGQCXHKKNQXEFE-AKXDHJQESA-N. The full InChI is InChI=1S/C46H41N7O17S4/c1-24-15-31(10-11-33(24)46(56)49-38-22-35-28(19-41(38)73(63,64)65)18-32(72(60,61)62)21-39(35)70-13-4-14-71(57,58)59)50-51-36-23-40(69-3)37(16-25(36)2)52-53-43-42(74(66,67)68)20-27-17-30(9-12-34(27)44(43)54)48-45(55)26-5-7-29(47)8-6-26/h5-12,15-23,54H,4,13-14,47H2,1-3H3,(H,48,55)(H,49,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b51-50+,53-52+.

What are the key properties of 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid has a molecular weight of 1092.13 g/mol, XLogP of 8.64, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137194763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).