(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium

C37H35N2O4S+ — CID 165341966

About (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium

(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium (PubChem CID 165341966) has the molecular formula C37H35N2O4S+ and a molecular weight of 603.76 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium.

Molecular Properties

• Compound Name: (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
• PubChem CID: 165341966
• Molecular Formula: C37H35N2O4S+
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.23
• IUPAC Name: (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
• SMILES: Cc1cccc(N(C)c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/C)c5cccc(C)c5C)cc-4oc3c2)c1C
• InChI: InChI=1S/C37H34N2O4S/c1-23-11-9-14-32(25(23)3)38(5)27-17-19-29-34(21-27)43-35-22-28(39(6)33-15-10-12-24(2)26(33)4)18-20-30(35)37(29)31-13-7-8-16-36(31)44(40,41)42/h7-22H,1-6H3/p+1
• InChIKey: MBTIILAMJQVBGK-UHFFFAOYSA-O
• XLogP: 8.19
• TPSA: 73.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium?

The IUPAC name of (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium (CID 165341966) is (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium.

What is the SMILES notation for (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium?

The canonical SMILES for (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium is Cc1cccc(N(C)c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/C)c5cccc(C)c5C)cc-4oc3c2)c1C.

What is the InChIKey of (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium?

The InChIKey is MBTIILAMJQVBGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H34N2O4S/c1-23-11-9-14-32(25(23)3)38(5)27-17-19-29-34(21-27)43-35-22-28(39(6)33-15-10-12-24(2)26(33)4)18-20-30(35)37(29)31-13-7-8-16-36(31)44(40,41)42/h7-22H,1-6H3/p+1.

What are the key properties of (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium?

(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium has a molecular weight of 603.76 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium is sourced from PubChem (CID 165341966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).