[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

C48H50N3O8S2+ — CID 158185329

About [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

[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 (PubChem CID 158185329) has the molecular formula C48H50N3O8S2+ and a molecular weight of 861.07 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 158185329
• Molecular Formula: C48H50N3O8S2+
• Molecular Weight: 861.07 g/mol
• Exact Mass: 860.30
• IUPAC Name: [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
• SMILES: CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(OCCCC(=O)Nc3ccc(C)cc3)cc2S(=O)(=O)O)cc1
• InChI: InChI=1S/C48H49N3O8S2/c1-4-50(33-36-11-7-6-8-12-36)41-24-18-38(19-25-41)48(39-20-26-42(27-21-39)51(5-2)34-37-13-9-14-44(31-37)60(53,54)55)45-29-28-43(32-46(45)61(56,57)58)59-30-10-15-47(52)49-40-22-16-35(3)17-23-40/h6-9,11-14,16-29,31-32H,4-5,10,15,30,33-34H2,1-3H3,(H2-,49,52,53,54,55,56,57,58)/p+1
• InChIKey: AXANOCKNYYWNOQ-UHFFFAOYSA-O
• XLogP: 8.91
• TPSA: 153.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.07
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(OCCCC(=O)Nc3ccc(C)cc3)cc2S(=O)(=O)O)cc1.

What is the InChIKey of [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?

The InChIKey is AXANOCKNYYWNOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H49N3O8S2/c1-4-50(33-36-11-7-6-8-12-36)41-24-18-38(19-25-41)48(39-20-26-42(27-21-39)51(5-2)34-37-13-9-14-44(31-37)60(53,54)55)45-29-28-43(32-46(45)61(56,57)58)59-30-10-15-47(52)49-40-22-16-35(3)17-23-40/h6-9,11-14,16-29,31-32H,4-5,10,15,30,33-34H2,1-3H3,(H2-,49,52,53,54,55,56,57,58)/p+1.

What are the key properties of [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?

[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 has a molecular weight of 861.07 g/mol, XLogP of 8.91, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 158185329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).