7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

C31H29N5O12S3 — CID 137493180

About 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (PubChem CID 137493180) has the molecular formula C31H29N5O12S3 and a molecular weight of 759.80 g/mol. Its IUPAC name is 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
• PubChem CID: 137493180
• Molecular Formula: C31H29N5O12S3
• Molecular Weight: 759.80 g/mol
• Exact Mass: 759.10
• IUPAC Name: 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(N)c3cc(S(=O)(=O)O)ccc23)c(OC)cc1/N=N/c1ccc2c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C31H29N5O12S3/c1-46-30-17-28(36-34-26-9-8-25(32)24-14-20(50(40,41)42)5-7-23(24)26)31(47-2)16-27(30)35-33-19-4-6-22-18(12-19)13-21(51(43,44)45)15-29(22)48-10-3-11-49(37,38)39/h4-9,12-17H,3,10-11,32H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b35-33+,36-34+
• InChIKey: SAPGSCMARQGIKV-LBYUQGKWSA-N
• XLogP: 6.57
• TPSA: 266.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.80
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

The IUPAC name of 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (CID 137493180) is 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

The canonical SMILES for 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is COc1cc(/N=N/c2ccc(N)c3cc(S(=O)(=O)O)ccc23)c(OC)cc1/N=N/c1ccc2c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.

What is the InChIKey of 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

The InChIKey is SAPGSCMARQGIKV-LBYUQGKWSA-N. The full InChI is InChI=1S/C31H29N5O12S3/c1-46-30-17-28(36-34-26-9-8-25(32)24-14-20(50(40,41)42)5-7-23(24)26)31(47-2)16-27(30)35-33-19-4-6-22-18(12-19)13-21(51(43,44)45)15-29(22)48-10-3-11-49(37,38)39/h4-9,12-17H,3,10-11,32H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b35-33+,36-34+.

What are the key properties of 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid has a molecular weight of 759.80 g/mol, XLogP of 6.57, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 137493180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).