hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate

C48H26N8Na6O18S6 — CID 6538333

IUPAChexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)ccc1/C=C/c1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C48H32N8O18S6.6Na/c57-75(58,59)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)77(63,64)65)55-51-39-25-45(79(69,70)71)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)76(60,61)62)10-12-30-16-20-34(24-44(30)78(66,67)68)56-52-40-26-46(80(72,73)74)36-6-2-4-8-38(36)48(40)54-56;;;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/b11-9+,12-10+,50-49+;;;;;;
InChIKeyYHNSVZNUHTUJMW-DKMDALSYSA-H
MW1333.12 g/mol
LogP-12.33
Rot. Bonds14

About hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate

hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate (PubChem CID 6538333) has the molecular formula C48H26N8Na6O18S6 and a molecular weight of 1333.12 g/mol. Its IUPAC name is hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate.

Molecular Properties

Compound Namehexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate
PubChem CID6538333
Molecular FormulaC48H26N8Na6O18S6
Molecular Weight1333.12 g/mol
Exact Mass1331.91
IUPAC Namehexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)ccc1/C=C/c1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C48H32N8O18S6.6Na/c57-75(58,59)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)77(63,64)65)55-51-39-25-45(79(69,70)71)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)76(60,61)62)10-12-30-16-20-34(24-44(30)78(66,67)68)56-52-40-26-46(80(72,73)74)36-6-2-4-8-38(36)48(40)54-56;;;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/b11-9+,12-10+,50-49+;;;;;;
InChIKeyYHNSVZNUHTUJMW-DKMDALSYSA-H
XLogP-12.33
TPSA429.34 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.12
LogP ≤ 5-12.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate?
The IUPAC name of hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate (CID 6538333) is hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate.
What is the SMILES notation for hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate?
The canonical SMILES for hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate is O=S(=O)([O-])c1cc(/N=N/c2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)ccc1/C=C/c1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate?
The InChIKey is YHNSVZNUHTUJMW-DKMDALSYSA-H. The full InChI is InChI=1S/C48H32N8O18S6.6Na/c57-75(58,59)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)77(63,64)65)55-51-39-25-45(79(69,70)71)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)76(60,61)62)10-12-30-16-20-34(24-44(30)78(66,67)68)56-52-40-26-46(80(72,73)74)36-6-2-4-8-38(36)48(40)54-56;;;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/b11-9+,12-10+,50-49+;;;;;;.
What are the key properties of hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate?
hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate has a molecular weight of 1333.12 g/mol, XLogP of -12.33, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate is sourced from PubChem (CID 6538333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).