pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate

C29H17N8Na5O15S4 — CID 164830296

About pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate

pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate (PubChem CID 164830296) has the molecular formula C29H17N8Na5O15S4 and a molecular weight of 960.71 g/mol. Its IUPAC name is pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate.

Molecular Properties

• Compound Name: pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate
• PubChem CID: 164830296
• Molecular Formula: C29H17N8Na5O15S4
• Molecular Weight: 960.71 g/mol
• Exact Mass: 959.92
• IUPAC Name: pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate
• SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])c(/N=N/c4ccc(S(=O)(=O)[O-])cc4[N+](=O)[O-])c(O)c3c2N)ccc1/N=N/c1cc[c-]cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C29H21N8O15S4.5Na/c1-14-10-15(6-8-18(14)32-34-20-4-2-3-5-23(20)54(44,45)46)31-35-21-13-24(55(47,48)49)17-12-25(56(50,51)52)28(29(38)26(17)27(21)30)36-33-19-9-7-16(53(41,42)43)11-22(19)37(39)40;;;;;/h2,4-13,38H,30H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;;/q-1;5*+1/p-4/b34-32+,35-31+,36-33+
• InChIKey: BYVUESYAHOQJDR-SPBLRSCWSA-J
• XLogP: -9.97
• TPSA: 392.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.71
LogP ≤ 5	-9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate?

The IUPAC name of pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate (CID 164830296) is pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate.

What is the SMILES notation for pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate?

The canonical SMILES for pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate is Cc1cc(/N=N/c2cc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])c(/N=N/c4ccc(S(=O)(=O)[O-])cc4[N+](=O)[O-])c(O)c3c2N)ccc1/N=N/c1cc[c-]cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate?

The InChIKey is BYVUESYAHOQJDR-SPBLRSCWSA-J. The full InChI is InChI=1S/C29H21N8O15S4.5Na/c1-14-10-15(6-8-18(14)32-34-20-4-2-3-5-23(20)54(44,45)46)31-35-21-13-24(55(47,48)49)17-12-25(56(50,51)52)28(29(38)26(17)27(21)30)36-33-19-9-7-16(53(41,42)43)11-22(19)37(39)40;;;;;/h2,4-13,38H,30H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;;/q-1;5*+1/p-4/b34-32+,35-31+,36-33+;;;;;.

What are the key properties of pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate?

pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate has a molecular weight of 960.71 g/mol, XLogP of -9.97, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate is sourced from PubChem (CID 164830296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).