tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate

C38H24N8Na4O15S4 — CID 74934886

IUPACtetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=[N+](\[O-])c2ccc(/N=[N+](\[O-])c3ccc(C=Cc4ccc(/[N+]([O-])=N/c5ccc(/N=N/c6ccc(S(=O)(=O)[O-])cc6)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H28N8O15S4.4Na/c47-44(41-31-13-21-36(22-14-31)63(53,54)55)32-17-9-30(10-18-32)43-46(49)34-16-4-26(38(24-34)65(59,60)61)2-1-25-3-15-33(23-37(25)64(56,57)58)45(48)42-29-7-5-27(6-8-29)39-40-28-11-19-35(20-12-28)62(50,51)52;;;;/h1-24H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4/b2-1?,40-39+,44-41-,45-42-,46-43-;;;;
InChIKeySOMRZGQBQZGXDP-AXPZMCILSA-J
MW1052.88 g/mol
LogP-4.32
Rot. Bonds14

About tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate

tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate (PubChem CID 74934886) has the molecular formula C38H24N8Na4O15S4 and a molecular weight of 1052.88 g/mol. Its IUPAC name is tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate
PubChem CID74934886
Molecular FormulaC38H24N8Na4O15S4
Molecular Weight1052.88 g/mol
Exact Mass1051.98
IUPAC Nametetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=[N+](\[O-])c2ccc(/N=[N+](\[O-])c3ccc(C=Cc4ccc(/[N+]([O-])=N/c5ccc(/N=N/c6ccc(S(=O)(=O)[O-])cc6)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H28N8O15S4.4Na/c47-44(41-31-13-21-36(22-14-31)63(53,54)55)32-17-9-30(10-18-32)43-46(49)34-16-4-26(38(24-34)65(59,60)61)2-1-25-3-15-33(23-37(25)64(56,57)58)45(48)42-29-7-5-27(6-8-29)39-40-28-11-19-35(20-12-28)62(50,51)52;;;;/h1-24H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4/b2-1?,40-39+,44-41-,45-42-,46-43-;;;;
InChIKeySOMRZGQBQZGXDP-AXPZMCILSA-J
XLogP-4.32
TPSA368.81 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.88
LogP ≤ 5-4.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate with MolForge

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Related Compounds

hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 517203
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
CID 6441783
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
tetrasodium;5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 102532596
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 57353168
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
disodium;5-hydroxy-2-[2-(4-hydroxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 139911100

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate?
The IUPAC name of tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate (CID 74934886) is tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate.
What is the SMILES notation for tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate?
The canonical SMILES for tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=[N+](\[O-])c2ccc(/N=[N+](\[O-])c3ccc(C=Cc4ccc(/[N+]([O-])=N/c5ccc(/N=N/c6ccc(S(=O)(=O)[O-])cc6)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate?
The InChIKey is SOMRZGQBQZGXDP-AXPZMCILSA-J. The full InChI is InChI=1S/C38H28N8O15S4.4Na/c47-44(41-31-13-21-36(22-14-31)63(53,54)55)32-17-9-30(10-18-32)43-46(49)34-16-4-26(38(24-34)65(59,60)61)2-1-25-3-15-33(23-37(25)64(56,57)58)45(48)42-29-7-5-27(6-8-29)39-40-28-11-19-35(20-12-28)62(50,51)52;;;;/h1-24H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4/b2-1?,40-39+,44-41-,45-42-,46-43-;;;;.
What are the key properties of tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate?
tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate has a molecular weight of 1052.88 g/mol, XLogP of -4.32, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate is sourced from PubChem (CID 74934886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).