4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid

C25H23N5O12S3 — CID 137493023

About 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 137493023) has the molecular formula C25H23N5O12S3 and a molecular weight of 681.68 g/mol. Its IUPAC name is 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
• PubChem CID: 137493023
• Molecular Formula: C25H23N5O12S3
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.05
• IUPAC Name: 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
• SMILES: COc1cc(/N=N/c2cc(OC)c(N)c3ccc(S(=O)(=O)O)cc23)c(OC)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C25H23N5O12S3/c1-40-21-12-20(30-28-18-10-23(42-3)25(26)15-6-4-13(8-16(15)18)43(31,32)33)22(41-2)11-19(21)29-27-17-7-5-14(44(34,35)36)9-24(17)45(37,38)39/h4-12H,26H2,1-3H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b29-27+,30-28+
• InChIKey: PIYYDZPNMIZYEC-QAVVBOBSSA-N
• XLogP: 5.02
• TPSA: 266.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	5.02
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': '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 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid (CID 137493023) is 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid is COc1cc(/N=N/c2cc(OC)c(N)c3ccc(S(=O)(=O)O)cc23)c(OC)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.

What is the InChIKey of 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

The InChIKey is PIYYDZPNMIZYEC-QAVVBOBSSA-N. The full InChI is InChI=1S/C25H23N5O12S3/c1-40-21-12-20(30-28-18-10-23(42-3)25(26)15-6-4-13(8-16(15)18)43(31,32)33)22(41-2)11-19(21)29-27-17-7-5-14(44(34,35)36)9-24(17)45(37,38)39/h4-12H,26H2,1-3H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b29-27+,30-28+.

What are the key properties of 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 681.68 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 137493023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).