methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium

C55H53N2O8S2+ — CID 160685716

About methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium

methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium (PubChem CID 160685716) has the molecular formula C55H53N2O8S2+ and a molecular weight of 934.17 g/mol. Its IUPAC name is methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium.

Molecular Properties

• Compound Name: methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium
• PubChem CID: 160685716
• Molecular Formula: C55H53N2O8S2+
• Molecular Weight: 934.17 g/mol
• Exact Mass: 933.32
• IUPAC Name: methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium
• SMILES: Cc1cc(C)c(N(C)c2ccc(C(=C3C=CC(=[N+](C)c4c(C)cc(C)c(CC(=O)c5ccccc5)c4C)C=C3)c3ccccc3S(=O)(=O)O)cc2)c(C)c1CC(=O)c1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C55H52N2O8S2/c1-34-30-36(3)54(38(5)47(34)32-49(58)40-16-10-9-11-17-40)56(7)43-26-22-41(23-27-43)53(46-19-13-15-21-52(46)67(63,64)65)42-24-28-44(29-25-42)57(8)55-37(4)31-35(2)48(39(55)6)33-50(59)45-18-12-14-20-51(45)66(60,61)62/h9-31H,32-33H2,1-8H3,(H-,60,61,62,63,64,65)/p+1
• InChIKey: TYBIMMNAVMRIOP-UHFFFAOYSA-O
• XLogP: 10.99
• TPSA: 149.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.17
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium?

The IUPAC name of methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium (CID 160685716) is methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium.

What is the SMILES notation for methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium?

The canonical SMILES for methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium is Cc1cc(C)c(N(C)c2ccc(C(=C3C=CC(=[N+](C)c4c(C)cc(C)c(CC(=O)c5ccccc5)c4C)C=C3)c3ccccc3S(=O)(=O)O)cc2)c(C)c1CC(=O)c1ccccc1S(=O)(=O)O.

What is the InChIKey of methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium?

The InChIKey is TYBIMMNAVMRIOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H52N2O8S2/c1-34-30-36(3)54(38(5)47(34)32-49(58)40-16-10-9-11-17-40)56(7)43-26-22-41(23-27-43)53(46-19-13-15-21-52(46)67(63,64)65)42-24-28-44(29-25-42)57(8)55-37(4)31-35(2)48(39(55)6)33-50(59)45-18-12-14-20-51(45)66(60,61)62/h9-31H,32-33H2,1-8H3,(H-,60,61,62,63,64,65)/p+1.

What are the key properties of methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium?

methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium has a molecular weight of 934.17 g/mol, XLogP of 10.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium is sourced from PubChem (CID 160685716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).