[4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium

C48H53N2O6+ — CID 153489614

About [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium

[4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium (PubChem CID 153489614) has the molecular formula C48H53N2O6+ and a molecular weight of 753.96 g/mol. Its IUPAC name is [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium.

Molecular Properties

• Compound Name: [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium
• PubChem CID: 153489614
• Molecular Formula: C48H53N2O6+
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.39
• IUPAC Name: [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium
• SMILES: C=C(C)C(=O)OC(CC)CN(c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC(CC)OC(=O)C(=C)C)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C
• InChI: InChI=1S/C48H52N2O6/c1-11-39(55-47(53)29(3)4)27-49(41-23-13-31(7)25-33(41)9)37-19-15-35(16-20-37)43-45(51)44(46(43)52)36-17-21-38(22-18-36)50(42-24-14-32(8)26-34(42)10)28-40(12-2)56-48(54)30(5)6/h13-26,39-40H,3,5,11-12,27-28H2,1-2,4,6-10H3/p+1
• InChIKey: GQXSECWUAZALSH-UHFFFAOYSA-O
• XLogP: 9.91
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium?

The IUPAC name of [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium (CID 153489614) is [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium.

What is the SMILES notation for [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium?

The canonical SMILES for [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium is C=C(C)C(=O)OC(CC)CN(c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC(CC)OC(=O)C(=C)C)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.

What is the InChIKey of [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium?

The InChIKey is GQXSECWUAZALSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H52N2O6/c1-11-39(55-47(53)29(3)4)27-49(41-23-13-31(7)25-33(41)9)37-19-15-35(16-20-37)43-45(51)44(46(43)52)36-17-21-38(22-18-36)50(42-24-14-32(8)26-34(42)10)28-40(12-2)56-48(54)30(5)6/h13-26,39-40H,3,5,11-12,27-28H2,1-2,4,6-10H3/p+1.

What are the key properties of [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium?

[4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium has a molecular weight of 753.96 g/mol, XLogP of 9.91, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium is sourced from PubChem (CID 153489614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).