2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)

C45H32N10O24S7 — CID 159737421

About 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide) (PubChem CID 159737421) has the molecular formula C45H32N10O24S7 and a molecular weight of 1321.27 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)
• PubChem CID: 159737421
• Molecular Formula: C45H32N10O24S7
• Molecular Weight: 1321.27 g/mol
• Exact Mass: 1319.96
• IUPAC Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)Cc6ccccc6)cc5)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.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C45H32N10O18S5.2O3S/c46-41-36(22-37(75(62,63)64)31-16-18-34(44(57)40(31)41)51-50-33-17-12-28(55(58)59)20-38(33)76(65,66)67)53-52-35-19-15-30-32(45(35)78(71,72)73)21-39(77(68,69)70)42(43(30)56)54-49-26-8-6-25(7-9-26)47-48-27-10-13-29(14-11-27)74(60,61)23-24-4-2-1-3-5-24;2*1-4(2)3/h1-22,56-57H,23,46H2,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73);;/b48-47+,51-50+,53-52+,54-49+
• InChIKey: NBZZEIPMACEFQP-ROQXEJCSSA-N
• XLogP: 8.51
• TPSA: 562.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1321.27
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide) (CID 159737421) is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide) is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)Cc6ccccc6)cc5)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.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)?

The InChIKey is NBZZEIPMACEFQP-ROQXEJCSSA-N. The full InChI is InChI=1S/C45H32N10O18S5.2O3S/c46-41-36(22-37(75(62,63)64)31-16-18-34(44(57)40(31)41)51-50-33-17-12-28(55(58)59)20-38(33)76(65,66)67)53-52-35-19-15-30-32(45(35)78(71,72)73)21-39(77(68,69)70)42(43(30)56)54-49-26-8-6-25(7-9-26)47-48-27-10-13-29(14-11-27)74(60,61)23-24-4-2-1-3-5-24;2*1-4(2)3/h1-22,56-57H,23,46H2,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73);;/b48-47+,51-50+,53-52+,54-49+;;.

What are the key properties of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)?

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide) has a molecular weight of 1321.27 g/mol, XLogP of 8.51, 16 rotatable bonds, 7 hydrogen bond donors, and 29 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]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159737421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).