2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid

C34H24N4O14S3 — CID 136912199

About 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid

2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid (PubChem CID 136912199) has the molecular formula C34H24N4O14S3 and a molecular weight of 808.78 g/mol. Its IUPAC name is 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid
• PubChem CID: 136912199
• Molecular Formula: C34H24N4O14S3
• Molecular Weight: 808.78 g/mol
• Exact Mass: 808.05
• IUPAC Name: 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid
• SMILES: O=C(O)Cc1cc(S(=O)(=O)O)c2c(S(=O)(=O)O)cc(/N=N/c3ccc(-c4ccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5O)cc4)cc3)c(O)c2c1O
• InChI: InChI=1S/C34H24N4O14S3/c39-29(40)14-19-13-27(54(47,48)49)30-28(55(50,51)52)16-25(34(43)31(30)32(19)41)38-36-21-11-7-18(8-12-21)17-5-9-20(10-6-17)35-37-24-15-26(53(44,45)46)22-3-1-2-4-23(22)33(24)42/h1-13,15-16,41-43H,14H2,(H,39,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-35+,38-36+
• InChIKey: OKRJZIUHMLCGSK-ATXIYDNESA-N
• XLogP: 6.97
• TPSA: 310.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	808.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid?

The IUPAC name of 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid (CID 136912199) is 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid is O=C(O)Cc1cc(S(=O)(=O)O)c2c(S(=O)(=O)O)cc(/N=N/c3ccc(-c4ccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5O)cc4)cc3)c(O)c2c1O.

What is the InChIKey of 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid?

The InChIKey is OKRJZIUHMLCGSK-ATXIYDNESA-N. The full InChI is InChI=1S/C34H24N4O14S3/c39-29(40)14-19-13-27(54(47,48)49)30-28(55(50,51)52)16-25(34(43)31(30)32(19)41)38-36-21-11-7-18(8-12-21)17-5-9-20(10-6-17)35-37-24-15-26(53(44,45)46)22-3-1-2-4-23(22)33(24)42/h1-13,15-16,41-43H,14H2,(H,39,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-35+,38-36+.

What are the key properties of 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid?

2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid has a molecular weight of 808.78 g/mol, XLogP of 6.97, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid is sourced from PubChem (CID 136912199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).