3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C33H33N5O13S3 — CID 137006758

About 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 137006758) has the molecular formula C33H33N5O13S3 and a molecular weight of 803.85 g/mol. Its IUPAC name is 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 137006758
• Molecular Formula: C33H33N5O13S3
• Molecular Weight: 803.85 g/mol
• Exact Mass: 803.12
• IUPAC Name: 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(N)ccc3c2O)c(OCC(C)OCC(C)O)cc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C33H33N5O13S3/c1-17-9-27(37-38-32-31(54(47,48)49)11-20-10-21(34)7-8-23(20)33(32)40)28(51-16-19(3)50-15-18(2)39)14-26(17)36-35-22-12-25-24(30(13-22)53(44,45)46)5-4-6-29(25)52(41,42)43/h4-14,18-19,39-40H,15-16,34H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,38-37+
• InChIKey: ONQCCVYVZRGJEL-JKWOPUAESA-N
• XLogP: 6.32
• TPSA: 297.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	803.85
LogP ≤ 5	6.32
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': '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-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 137006758) is 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(N)ccc3c2O)c(OCC(C)OCC(C)O)cc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.

What is the InChIKey of 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is ONQCCVYVZRGJEL-JKWOPUAESA-N. The full InChI is InChI=1S/C33H33N5O13S3/c1-17-9-27(37-38-32-31(54(47,48)49)11-20-10-21(34)7-8-23(20)33(32)40)28(51-16-19(3)50-15-18(2)39)14-26(17)36-35-22-12-25-24(30(13-22)53(44,45)46)5-4-6-29(25)52(41,42)43/h4-14,18-19,39-40H,15-16,34H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,38-37+.

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

3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 803.85 g/mol, XLogP of 6.32, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 137006758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).