2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid

C38H26N10O19S5 — CID 136932796

About 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 136932796) has the molecular formula C38H26N10O19S5 and a molecular weight of 1087.01 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 136932796
• Molecular Formula: C38H26N10O19S5
• Molecular Weight: 1087.01 g/mol
• Exact Mass: 1086.00
• IUPAC Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5cccc(S(=O)(=O)O)c5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C38H26N10O19S5/c39-34-29(17-30(69(56,57)58)24-10-12-27(37(50)33(24)34)44-43-26-11-8-21(48(51)52)15-31(26)70(59,60)61)46-45-28-13-9-23-25(38(28)72(65,66)67)16-32(71(62,63)64)35(36(23)49)47-41-19-6-4-18(5-7-19)40-42-20-2-1-3-22(14-20)68(53,54)55/h1-17,49-50H,39H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b42-40+,44-43+,46-45+,47-41+
• InChIKey: XBDYPVDWNUYGEG-PBUKBKRXSA-N
• XLogP: 8.79
• TPSA: 480.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1087.01
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid (CID 136932796) is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5cccc(S(=O)(=O)O)c5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The InChIKey is XBDYPVDWNUYGEG-PBUKBKRXSA-N. The full InChI is InChI=1S/C38H26N10O19S5/c39-34-29(17-30(69(56,57)58)24-10-12-27(37(50)33(24)34)44-43-26-11-8-21(48(51)52)15-31(26)70(59,60)61)46-45-28-13-9-23-25(38(28)72(65,66)67)16-32(71(62,63)64)35(36(23)49)47-41-19-6-4-18(5-7-19)40-42-20-2-1-3-22(14-20)68(53,54)55/h1-17,49-50H,39H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b42-40+,44-43+,46-45+,47-41+.

What are the key properties of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid?

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1087.01 g/mol, XLogP of 8.79, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 136932796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).