4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

C28H19N5O16S4-4 — CID 3770913

About 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (PubChem CID 3770913) has the molecular formula C28H19N5O16S4-4 and a molecular weight of 809.75 g/mol. Its IUPAC name is 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
• PubChem CID: 3770913
• Molecular Formula: C28H19N5O16S4-4
• Molecular Weight: 809.75 g/mol
• Exact Mass: 808.97
• IUPAC Name: 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c(C)cc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O
• InChI: InChI=1S/C28H23N5O16S4/c1-11-5-17(32-30-15-4-3-14-20(51(40,41)42)10-21(52(43,44)45)25(29)24(14)27(15)35)19(49-2)9-16(11)31-33-26-22(53(46,47)48)7-12-6-13(50(37,38)39)8-18(34)23(12)28(26)36/h3-10,34-36H,29H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b32-30+,33-31+
• InChIKey: BCYPBMFLUDSDMI-RRPBDJRISA-J
• XLogP: 3.46
• TPSA: 374.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.75
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The IUPAC name of 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (CID 3770913) is 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.

What is the SMILES notation for 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The canonical SMILES for 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is COc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c(C)cc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.

What is the InChIKey of 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The InChIKey is BCYPBMFLUDSDMI-RRPBDJRISA-J. The full InChI is InChI=1S/C28H23N5O16S4/c1-11-5-17(32-30-15-4-3-14-20(51(40,41)42)10-21(52(43,44)45)25(29)24(14)27(15)35)19(49-2)9-16(11)31-33-26-22(53(46,47)48)7-12-6-13(50(37,38)39)8-18(34)23(12)28(26)36/h3-10,34-36H,29H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b32-30+,33-31+.

What are the key properties of 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate has a molecular weight of 809.75 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 3770913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).