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 |
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| PubChem CID | 15297065 |
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| Molecular Formula | C35H27N2O4S+ |
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| Molecular Weight | 571.68 g/mol |
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| Exact Mass | 571.17 |
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| IUPAC Name | 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]benzenesulfonic acid |
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| SMILES | O=S(=O)(O)c1ccccc1-c1c2cc/c(=[N+]3/CCc4ccccc43)cc-2oc2cc(N3CCc4ccccc43)ccc12 |
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| 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 |
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| InChIKey | ABGHGSLHWKPZMO-UHFFFAOYSA-O |
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| XLogP | 6.81 |
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| TPSA | 73.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).