7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C44H38N6O13S3 — CID 137194770

About 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137194770) has the molecular formula C44H38N6O13S3 and a molecular weight of 955.02 g/mol. Its IUPAC name is 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137194770
• Molecular Formula: C44H38N6O13S3
• Molecular Weight: 955.02 g/mol
• Exact Mass: 954.17
• IUPAC Name: 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(C(=O)Nc3ccc4c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O
• InChI: InChI=1S/C44H38N6O13S3/c1-26-19-38(49-50-42-41(66(59,60)61)23-29-21-32(14-16-36(29)43(42)51)45-30-7-4-3-5-8-30)40(62-2)25-37(26)48-47-31-11-9-27(10-12-31)44(52)46-33-13-15-35-28(20-33)22-34(65(56,57)58)24-39(35)63-17-6-18-64(53,54)55/h3-5,7-16,19-25,45,51H,6,17-18H2,1-2H3,(H,46,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b48-47+,50-49+
• InChIKey: LIUZGZZAWZVDNC-BXJOYJMKSA-N
• XLogP: 9.99
• TPSA: 292.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.02
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 137194770) is 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2ccc(C(=O)Nc3ccc4c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O.

What is the InChIKey of 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is LIUZGZZAWZVDNC-BXJOYJMKSA-N. The full InChI is InChI=1S/C44H38N6O13S3/c1-26-19-38(49-50-42-41(66(59,60)61)23-29-21-32(14-16-36(29)43(42)51)45-30-7-4-3-5-8-30)40(62-2)25-37(26)48-47-31-11-9-27(10-12-31)44(52)46-33-13-15-35-28(20-33)22-34(65(56,57)58)24-39(35)63-17-6-18-64(53,54)55/h3-5,7-16,19-25,45,51H,6,17-18H2,1-2H3,(H,46,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b48-47+,50-49+.

What are the key properties of 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 955.02 g/mol, XLogP of 9.99, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137194770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).