2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate

C41H42N2O4S — CID 140760964

About 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate

2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate (PubChem CID 140760964) has the molecular formula C41H42N2O4S and a molecular weight of 658.86 g/mol. Its IUPAC name is 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate
• PubChem CID: 140760964
• Molecular Formula: C41H42N2O4S
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.29
• IUPAC Name: 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate
• SMILES: CCCN(c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CCC)c4c(C)cccc4C)cc-3oc2c1)c1c(C)cccc1C
• InChI: InChI=1S/C41H42N2O4S/c1-7-23-42(40-27(3)13-11-14-28(40)4)31-19-21-33-36(25-31)47-37-26-32(43(24-8-2)41-29(5)15-12-16-30(41)6)20-22-34(37)39(33)35-17-9-10-18-38(35)48(44,45)46/h9-22,25-26H,7-8,23-24H2,1-6H3
• InChIKey: XELSDIVUXJJYPK-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 76.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.86
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate?

The IUPAC name of 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate (CID 140760964) is 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate.

What is the SMILES notation for 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate?

The canonical SMILES for 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate is CCCN(c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CCC)c4c(C)cccc4C)cc-3oc2c1)c1c(C)cccc1C.

What is the InChIKey of 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate?

The InChIKey is XELSDIVUXJJYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O4S/c1-7-23-42(40-27(3)13-11-14-28(40)4)31-19-21-33-36(25-31)47-37-26-32(43(24-8-2)41-29(5)15-12-16-30(41)6)20-22-34(37)39(33)35-17-9-10-18-38(35)48(44,45)46/h9-22,25-26H,7-8,23-24H2,1-6H3.

What are the key properties of 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate?

2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate has a molecular weight of 658.86 g/mol, XLogP of 9.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 140760964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).