2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione

C34H31N4O6+ — CID 73024965

About 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione

2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione (PubChem CID 73024965) has the molecular formula C34H31N4O6+ and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
• PubChem CID: 73024965
• Molecular Formula: C34H31N4O6+
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
• SMILES: CN1C(=CC2C(=O)C(=CC3=[N+](Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C34H31N4O6/c1-33(2)25-10-6-8-12-27(25)35(5)29(33)17-23-31(39)24(32(23)40)18-30-34(3,4)26-11-7-9-13-28(26)36(30)19-20-14-21(37(41)42)16-22(15-20)38(43)44/h6-18,23H,19H2,1-5H3/q+1/b24-18-,29-17?
• InChIKey: TXBPBYUDBMPXCU-FNTZDYPHSA-N
• XLogP: 6.09
• TPSA: 126.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione?

The IUPAC name of 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione (CID 73024965) is 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione.

What is the SMILES notation for 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione?

The canonical SMILES for 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione is CN1C(=CC2C(=O)C(=CC3=[N+](Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione?

The InChIKey is TXBPBYUDBMPXCU-FNTZDYPHSA-N. The full InChI is InChI=1S/C34H31N4O6/c1-33(2)25-10-6-8-12-27(25)35(5)29(33)17-23-31(39)24(32(23)40)18-30-34(3,4)26-11-7-9-13-28(26)36(30)19-20-14-21(37(41)42)16-22(15-20)38(43)44/h6-18,23H,19H2,1-5H3/q+1/b24-18-,29-17?.

What are the key properties of 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione?

2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione has a molecular weight of 591.64 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione is sourced from PubChem (CID 73024965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).