disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate

C40H33N3Na2O6S2 — CID 11971402

IUPACdisodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
SMILESCc1cccc(Nc2ccc(C(=C3C=CC(=Nc4ccc(S(=O)(=O)[O-])c(C)c4)C=C3)c3ccc(Nc4ccc(S(=O)(=O)[O-])c(C)c4)cc3)cc2)c1.[Na+].[Na+]
InChIInChI=1S/C40H35N3O6S2.2Na/c1-26-5-4-6-35(23-26)41-32-13-7-29(8-14-32)40(30-9-15-33(16-10-30)42-36-19-21-38(27(2)24-36)50(44,45)46)31-11-17-34(18-12-31)43-37-20-22-39(28(3)25-37)51(47,48)49;;/h4-25,41-42H,1-3H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-31-,43-34+;;
InChIKeyBSYWGPDWFWXDCJ-LKKOYEFJSA-L
MW761.83 g/mol
LogP2.62
Rot. Bonds9

About disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate

disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate (PubChem CID 11971402) has the molecular formula C40H33N3Na2O6S2 and a molecular weight of 761.83 g/mol. Its IUPAC name is disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
PubChem CID11971402
Molecular FormulaC40H33N3Na2O6S2
Molecular Weight761.83 g/mol
Exact Mass761.16
IUPAC Namedisodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
SMILESCc1cccc(Nc2ccc(C(=C3C=CC(=Nc4ccc(S(=O)(=O)[O-])c(C)c4)C=C3)c3ccc(Nc4ccc(S(=O)(=O)[O-])c(C)c4)cc3)cc2)c1.[Na+].[Na+]
InChIInChI=1S/C40H35N3O6S2.2Na/c1-26-5-4-6-35(23-26)41-32-13-7-29(8-14-32)40(30-9-15-33(16-10-30)42-36-19-21-38(27(2)24-36)50(44,45)46)31-11-17-34(18-12-31)43-37-20-22-39(28(3)25-37)51(47,48)49;;/h4-25,41-42H,1-3H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-31-,43-34+;;
InChIKeyBSYWGPDWFWXDCJ-LKKOYEFJSA-L
XLogP2.62
TPSA150.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.83
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate with MolForge

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Related Compounds

disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate
CID 126959956
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid
CID 156614038
N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate
CID 170839759
2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline
CID 21124990
disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
CID 178182865
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
2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
CID 135764619
3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid
CID 59931704
disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate
CID 126959992
sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate
CID 170843575
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
4-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112985985

Frequently Asked Questions

What is the IUPAC name of disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
The IUPAC name of disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate (CID 11971402) is disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate.
What is the SMILES notation for disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
The canonical SMILES for disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate is Cc1cccc(Nc2ccc(C(=C3C=CC(=Nc4ccc(S(=O)(=O)[O-])c(C)c4)C=C3)c3ccc(Nc4ccc(S(=O)(=O)[O-])c(C)c4)cc3)cc2)c1.[Na+].[Na+].
What is the InChIKey of disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
The InChIKey is BSYWGPDWFWXDCJ-LKKOYEFJSA-L. The full InChI is InChI=1S/C40H35N3O6S2.2Na/c1-26-5-4-6-35(23-26)41-32-13-7-29(8-14-32)40(30-9-15-33(16-10-30)42-36-19-21-38(27(2)24-36)50(44,45)46)31-11-17-34(18-12-31)43-37-20-22-39(28(3)25-37)51(47,48)49;;/h4-25,41-42H,1-3H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-31-,43-34+;;.
What are the key properties of disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate?
disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate has a molecular weight of 761.83 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate is sourced from PubChem (CID 11971402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).