2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate

C41H42N2O4S — CID 140761001

About 2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate

2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate (PubChem CID 140761001) has the molecular formula C41H42N2O4S and a molecular weight of 658.86 g/mol. Its IUPAC name is 2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
• PubChem CID: 140761001
• Molecular Formula: C41H42N2O4S
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.29
• IUPAC Name: 2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
• SMILES: Cc1cccc(C)c1N(c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\c4c(C)cccc4C)C(C)C)cc-3oc2c1)C(C)C
• InChI: InChI=1S/C41H42N2O4S/c1-25(2)42(40-27(5)13-11-14-28(40)6)31-19-21-33-36(23-31)47-37-24-32(43(26(3)4)41-29(7)15-12-16-30(41)8)20-22-34(37)39(33)35-17-9-10-18-38(35)48(44,45)46/h9-26H,1-8H3
• InChIKey: KLGHXGYFHMPDIZ-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 76.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• 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)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate?

The IUPAC name of 2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate (CID 140761001) is 2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate.

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

The canonical SMILES for 2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate is Cc1cccc(C)c1N(c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\c4c(C)cccc4C)C(C)C)cc-3oc2c1)C(C)C.

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

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

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

2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate has a molecular weight of 658.86 g/mol, XLogP of 9.40, 7 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)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 140761001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).