[9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal

C31H37N2O4+ — CID 156710718

About [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal

[9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal (PubChem CID 156710718) has the molecular formula C31H37N2O4+ and a molecular weight of 501.65 g/mol. Its IUPAC name is [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal.

Molecular Properties

• Compound Name: [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal
• PubChem CID: 156710718
• Molecular Formula: C31H37N2O4+
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.27
• IUPAC Name: [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal
• SMILES: CC(C)C=O.CN(C)c1ccc2c(C3=C(C(=O)O)C=CC(C)(C)C=C3)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C27H28N2O3.C4H8O/c1-27(2)13-11-19(20(12-14-27)26(30)31)25-21-9-7-17(28(3)4)15-23(21)32-24-16-18(29(5)6)8-10-22(24)25;1-4(2)3-5/h7-16H,1-6H3;3-4H,1-2H3/p+1
• InChIKey: YKGBNFIKIDXZIU-UHFFFAOYSA-O
• XLogP: 5.47
• TPSA: 73.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal?

The IUPAC name of [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal (CID 156710718) is [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal.

What is the SMILES notation for [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal?

The canonical SMILES for [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal is CC(C)C=O.CN(C)c1ccc2c(C3=C(C(=O)O)C=CC(C)(C)C=C3)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal?

The InChIKey is YKGBNFIKIDXZIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N2O3.C4H8O/c1-27(2)13-11-19(20(12-14-27)26(30)31)25-21-9-7-17(28(3)4)15-23(21)32-24-16-18(29(5)6)8-10-22(24)25;1-4(2)3-5/h7-16H,1-6H3;3-4H,1-2H3/p+1.

What are the key properties of [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal?

[9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal has a molecular weight of 501.65 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal is sourced from PubChem (CID 156710718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).