4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid

C55H50N4O12S2 — CID 161440184

About 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid

4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid (PubChem CID 161440184) has the molecular formula C55H50N4O12S2 and a molecular weight of 1023.15 g/mol. Its IUPAC name is 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid
• PubChem CID: 161440184
• Molecular Formula: C55H50N4O12S2
• Molecular Weight: 1023.15 g/mol
• Exact Mass: 1022.29
• IUPAC Name: 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid
• SMILES: CC1=C/C(=N\c2c(C)cc(C)c(CC(=O)c3ccc([N+](=O)[O-])cc3)c2C)C=CC1=C(c1ccc(Nc2c(C)cc(C)c(CC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1C)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C55H50N4O12S2/c1-30-23-34(5)54(36(7)48(30)28-50(60)38-9-15-42(16-10-38)58(62)63)56-40-13-20-45(32(3)25-40)53(47-22-19-44(72(66,67)68)27-52(47)73(69,70)71)46-21-14-41(26-33(46)4)57-55-35(6)24-31(2)49(37(55)8)29-51(61)39-11-17-43(18-12-39)59(64)65/h9-27,56H,28-29H2,1-8H3,(H,66,67,68)(H,69,70,71)/b53-46?,57-41-
• InChIKey: DEAUPQQWYSEWJS-SEZJGGGKSA-N
• XLogP: 11.84
• TPSA: 253.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.15
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid (CID 161440184) is 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid is CC1=C/C(=N\c2c(C)cc(C)c(CC(=O)c3ccc([N+](=O)[O-])cc3)c2C)C=CC1=C(c1ccc(Nc2c(C)cc(C)c(CC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1C)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.

What is the InChIKey of 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid?

The InChIKey is DEAUPQQWYSEWJS-SEZJGGGKSA-N. The full InChI is InChI=1S/C55H50N4O12S2/c1-30-23-34(5)54(36(7)48(30)28-50(60)38-9-15-42(16-10-38)58(62)63)56-40-13-20-45(32(3)25-40)53(47-22-19-44(72(66,67)68)27-52(47)73(69,70)71)46-21-14-41(26-33(46)4)57-55-35(6)24-31(2)49(37(55)8)29-51(61)39-11-17-43(18-12-39)59(64)65/h9-27,56H,28-29H2,1-8H3,(H,66,67,68)(H,69,70,71)/b53-46?,57-41-.

What are the key properties of 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid?

4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid has a molecular weight of 1023.15 g/mol, XLogP of 11.84, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]anilino]phenyl]-[2-methyl-4-[2,4,6-trimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]iminocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 161440184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).