sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate

C40H30N3NaO8S2 — CID 138395758

IUPACsodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate
SMILESCn1c(-c2ccccc2)c(C(=C2C=CC(=Nc3ccc(O)c(S(=O)(=O)[O-])c3)C=C2)c2ccc(Nc3ccc(O)c(S(=O)(=O)O)c3)cc2)c2ccccc21.[Na+]
InChIInChI=1S/C40H31N3O8S2.Na/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(44)36(23-30)52(46,47)48)26-13-17-29(18-14-26)42-31-20-22-35(45)37(24-31)53(49,50)51;/h2-24,41,44-45H,1H3,(H,46,47,48)(H,49,50,51);/q;+1/p-1/b38-26-,42-29+;
InChIKeyWYGXRAJPLKXGEM-PCPLBKFMSA-M
MW767.82 g/mol
LogP4.86
Rot. Bonds8

About sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate

sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate (PubChem CID 138395758) has the molecular formula C40H30N3NaO8S2 and a molecular weight of 767.82 g/mol. Its IUPAC name is sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate
PubChem CID138395758
Molecular FormulaC40H30N3NaO8S2
Molecular Weight767.82 g/mol
Exact Mass767.14
IUPAC Namesodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate
SMILESCn1c(-c2ccccc2)c(C(=C2C=CC(=Nc3ccc(O)c(S(=O)(=O)[O-])c3)C=C2)c2ccc(Nc3ccc(O)c(S(=O)(=O)O)c3)cc2)c2ccccc21.[Na+]
InChIInChI=1S/C40H31N3O8S2.Na/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(44)36(23-30)52(46,47)48)26-13-17-29(18-14-26)42-31-20-22-35(45)37(24-31)53(49,50)51;/h2-24,41,44-45H,1H3,(H,46,47,48)(H,49,50,51);/q;+1/p-1/b38-26-,42-29+;
InChIKeyWYGXRAJPLKXGEM-PCPLBKFMSA-M
XLogP4.86
TPSA181.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.82
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate?
The IUPAC name of sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate (CID 138395758) is sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate.
What is the SMILES notation for sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate?
The canonical SMILES for sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate is Cn1c(-c2ccccc2)c(C(=C2C=CC(=Nc3ccc(O)c(S(=O)(=O)[O-])c3)C=C2)c2ccc(Nc3ccc(O)c(S(=O)(=O)O)c3)cc2)c2ccccc21.[Na+].
What is the InChIKey of sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate?
The InChIKey is WYGXRAJPLKXGEM-PCPLBKFMSA-M. The full InChI is InChI=1S/C40H31N3O8S2.Na/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(44)36(23-30)52(46,47)48)26-13-17-29(18-14-26)42-31-20-22-35(45)37(24-31)53(49,50)51;/h2-24,41,44-45H,1H3,(H,46,47,48)(H,49,50,51);/q;+1/p-1/b38-26-,42-29+;.
What are the key properties of sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate?
sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate has a molecular weight of 767.82 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate is sourced from PubChem (CID 138395758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).