[(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

C47H50N3O7S2+ — CID 58868691

IUPAC[(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
SMILESCCOc1ccc(Nc2ccc(/C(=C3\C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(NC(CC)c4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
InChIInChI=1S/C47H49N3O7S2/c1-6-46(36-12-10-14-43(30-36)59(54,55)56)49-39-21-25-44(32(4)27-39)47(35-15-17-37(18-16-35)48-38-19-23-41(24-20-38)57-8-3)45-26-22-40(28-33(45)5)50(7-2)31-34-11-9-13-42(29-34)58(51,52)53/h9-30,46H,6-8,31H2,1-5H3,(H3,48,49,51,52,53,54,55,56)/p+1
InChIKeyIVFNWISGBSUUPB-UHFFFAOYSA-O
MW833.07 g/mol
LogP10.19
Rot. Bonds15

About [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

[(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (PubChem CID 58868691) has the molecular formula C47H50N3O7S2+ and a molecular weight of 833.07 g/mol. Its IUPAC name is [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.

Molecular Properties

Compound Name[(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
PubChem CID58868691
Molecular FormulaC47H50N3O7S2+
Molecular Weight833.07 g/mol
Exact Mass832.31
IUPAC Name[(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
SMILESCCOc1ccc(Nc2ccc(/C(=C3\C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(NC(CC)c4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
InChIInChI=1S/C47H49N3O7S2/c1-6-46(36-12-10-14-43(30-36)59(54,55)56)49-39-21-25-44(32(4)27-39)47(35-15-17-37(18-16-35)48-38-19-23-41(24-20-38)57-8-3)45-26-22-40(28-33(45)5)50(7-2)31-34-11-9-13-42(29-34)58(51,52)53/h9-30,46H,6-8,31H2,1-5H3,(H3,48,49,51,52,53,54,55,56)/p+1
InChIKeyIVFNWISGBSUUPB-UHFFFAOYSA-O
XLogP10.19
TPSA145.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.07
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium with MolForge

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Related Compounds

3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
CID 72556259
sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate
CID 101129220
[4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 140792631
[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 162045517
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 102178246
[4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[4-(4-methylanilino)-4-oxobutoxy]-2-sulfophenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 158185329
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742
[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium
CID 134189851
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59966782
4-ethoxy-N-[1-(3-fluorophenyl)propyl]aniline
CID 114870959
ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 14454823
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?
The IUPAC name of [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (CID 58868691) is [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.
What is the SMILES notation for [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?
The canonical SMILES for [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is CCOc1ccc(Nc2ccc(/C(=C3\C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(NC(CC)c4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1.
What is the InChIKey of [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?
The InChIKey is IVFNWISGBSUUPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H49N3O7S2/c1-6-46(36-12-10-14-43(30-36)59(54,55)56)49-39-21-25-44(32(4)27-39)47(35-15-17-37(18-16-35)48-38-19-23-41(24-20-38)57-8-3)45-26-22-40(28-33(45)5)50(7-2)31-34-11-9-13-42(29-34)58(51,52)53/h9-30,46H,6-8,31H2,1-5H3,(H3,48,49,51,52,53,54,55,56)/p+1.
What are the key properties of [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?
[(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium has a molecular weight of 833.07 g/mol, XLogP of 10.19, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[4-(4-ethoxyanilino)phenyl]-[2-methyl-4-[1-(3-sulfophenyl)propylamino]phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is sourced from PubChem (CID 58868691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).