4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

C34H28N2O14S4 — CID 10010648

About 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (PubChem CID 10010648) has the molecular formula C34H28N2O14S4 and a molecular weight of 816.87 g/mol. Its IUPAC name is 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• PubChem CID: 10010648
• Molecular Formula: C34H28N2O14S4
• Molecular Weight: 816.87 g/mol
• Exact Mass: 816.04
• IUPAC Name: 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• SMILES: Cc1cc(-c2ccc(-c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1-c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
• InChI: InChI=1S/C34H28N2O14S4/c1-15-11-17(3-5-19(15)21-7-9-23-25(51(39,40)41)13-27(53(45,46)47)31(35)29(23)33(21)37)18-4-6-20(16(2)12-18)22-8-10-24-26(52(42,43)44)14-28(54(48,49)50)32(36)30(24)34(22)38/h3-14,37-38H,35-36H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
• InChIKey: WNNKTBKCTNKTMY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 309.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	816.87
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The IUPAC name of 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (CID 10010648) is 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

What is the SMILES notation for 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The canonical SMILES for 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is Cc1cc(-c2ccc(-c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1-c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.

What is the InChIKey of 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The InChIKey is WNNKTBKCTNKTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O14S4/c1-15-11-17(3-5-19(15)21-7-9-23-25(51(39,40)41)13-27(53(45,46)47)31(35)29(23)33(21)37)18-4-6-20(16(2)12-18)22-8-10-24-26(52(42,43)44)14-28(54(48,49)50)32(36)30(24)34(22)38/h3-14,37-38H,35-36H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50).

What are the key properties of 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid has a molecular weight of 816.87 g/mol, XLogP of 5.17, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 10010648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).