2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid

C35H27N2O4S+ — CID 15297065

About 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid

2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid (PubChem CID 15297065) has the molecular formula C35H27N2O4S+ and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid
• PubChem CID: 15297065
• Molecular Formula: C35H27N2O4S+
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.17
• IUPAC Name: 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccccc1-c1c2cc/c(=[N+]3/CCc4ccccc43)cc-2oc2cc(N3CCc4ccccc43)ccc12
• InChI: InChI=1S/C35H26N2O4S/c38-42(39,40)34-12-6-3-9-29(34)35-27-15-13-25(36-19-17-23-7-1-4-10-30(23)36)21-32(27)41-33-22-26(14-16-28(33)35)37-20-18-24-8-2-5-11-31(24)37/h1-16,21-22H,17-20H2/p+1
• InChIKey: ABGHGSLHWKPZMO-UHFFFAOYSA-O
• XLogP: 6.81
• TPSA: 73.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.81
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-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid?

The IUPAC name of 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid (CID 15297065) is 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid.

What is the SMILES notation for 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid?

The canonical SMILES for 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1-c1c2cc/c(=[N+]3/CCc4ccccc43)cc-2oc2cc(N3CCc4ccccc43)ccc12.

What is the InChIKey of 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid?

The InChIKey is ABGHGSLHWKPZMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H26N2O4S/c38-42(39,40)34-12-6-3-9-29(34)35-27-15-13-25(36-19-17-23-7-1-4-10-30(23)36)21-32(27)41-33-22-26(14-16-28(33)35)37-20-18-24-8-2-5-11-31(24)37/h1-16,21-22H,17-20H2/p+1.

What are the key properties of 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid?

2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid has a molecular weight of 571.68 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 15297065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).