disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate

C37H27N3Na2O9S3 — CID 178182865

IUPACdisodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccccc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-10-4-1-7-31(34)38-28-19-13-25(14-20-28)37(26-15-21-29(22-16-26)39-32-8-2-5-11-35(32)51(44,45)46)27-17-23-30(24-18-27)40-33-9-3-6-12-36(33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2
InChIKeyTUHAIJABPUJAEY-UHFFFAOYSA-L
MW799.82 g/mol
LogP0.94
Rot. Bonds10

About disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate

disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate (PubChem CID 178182865) has the molecular formula C37H27N3Na2O9S3 and a molecular weight of 799.82 g/mol. Its IUPAC name is disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
PubChem CID178182865
Molecular FormulaC37H27N3Na2O9S3
Molecular Weight799.82 g/mol
Exact Mass799.07
IUPAC Namedisodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccccc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-10-4-1-7-31(34)38-28-19-13-25(14-20-28)37(26-15-21-29(22-16-26)39-32-8-2-5-11-35(32)51(44,45)46)27-17-23-30(24-18-27)40-33-9-3-6-12-36(33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2
InChIKeyTUHAIJABPUJAEY-UHFFFAOYSA-L
XLogP0.94
TPSA205.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.82
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
The IUPAC name of disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate (CID 178182865) is disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate.
What is the SMILES notation for disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
The canonical SMILES for disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate is O=S(=O)([O-])c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccccc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
The InChIKey is TUHAIJABPUJAEY-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-10-4-1-7-31(34)38-28-19-13-25(14-20-28)37(26-15-21-29(22-16-26)39-32-8-2-5-11-35(32)51(44,45)46)27-17-23-30(24-18-27)40-33-9-3-6-12-36(33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2.
What are the key properties of disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate has a molecular weight of 799.82 g/mol, XLogP of 0.94, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate is sourced from PubChem (CID 178182865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).