![Dimethyl 5-[3-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)-4,5-dihydro-1H-pyrazol-1-yl]isophthalate](/api/spectrum/3HBGgrMJvCc/structure.png?h=300&w=458 "Dimethyl 5-[3-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)-4,5-dihydro-1H-pyrazol-1-yl]isophthalate")
| SpectraBase Compound ID | JNznXK76TYM |
|---|---|
| InChI | InChI=1S/C29H36N2O10/c1-34-28(32)22-17-23(29(33)35-2)19-24(18-22)31-6-5-25(30-31)21-3-4-26-27(20-21)41-16-14-39-12-10-37-8-7-36-9-11-38-13-15-40-26/h3-4,17-20H,5-16H2,1-2H3 |
| InChIKey | BQWLSFSXTCPGNS-UHFFFAOYSA-N |
| Mol Weight | 572.6 g/mol |
| Molecular Formula | C29H36N2O10 |
| Exact Mass | 572.236995 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3HBGgrMJvCc |
|---|---|
| Name | Dimethyl 5-[3-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)-4,5-dihydro-1H-pyrazol-1-yl]isophthalate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 572.236995357 u |
| Formula | C29H36N2O10 |
| InChI | InChI=1S/C29H36N2O10/c1-34-28(32)22-17-23(29(33)35-2)19-24(18-22)31-6-5-25(30-31)21-3-4-26-27(20-21)41-16-14-39-12-10-37-8-7-36-9-11-38-13-15-40-26/h3-4,17-20H,5-16H2,1-2H3 |
| InChIKey | BQWLSFSXTCPGNS-UHFFFAOYSA-N |
| Molecular Weight | 572.611 g/mol |
| SMILES | C1(N2N=C(CC2)C=2C=C3OCCOCCOCCOCCOCCOC3=CC2)=CC(C(=O)OC)=CC(=C1)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932056 |