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Molecule
6-Carboxytetramethylrhodamine N-Succinimidyl Ester
CAS: 150810-69-8 · C29H25N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150810-69-8
- Molecular Formula
- C29H25N3O7
- Molecular Mass
- 527.53 g/mol
Identifiers
CAS Registry Number
150810-69-8
SMILES
CN(C)c1ccc2c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)[O-])c3ccc(N(C)C)cc3[o+]c2c1
InChI Key
PAOQTZWNYMMSEE-UHFFFAOYSA-N
InChI
InChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)22-13-16(5-8-19(22)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3
Names and Synonyms
- 6-Carboxytetramethylrhodamine N-Succinimidyl Ester Systematic Name
- Xanthylium, 9-[2-carboxy-5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-, inner salt Synonym
- 6-Carboxytetramethylrhodamine N-succinimidyl ester Synonym
- 6-TAMRA-SE Synonym
- 6-TAMRA-NHS ester Synonym
- 2-[3-(Dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.53 g/mol | CAS Common Chemistry |
| 527.5330000000002 g/mol | RDKit | |
| 527.533 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C=1C=CC(=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(C)C)N(C)C)C(=O)ON5C(=O)CCC5=O | CAS Common Chemistry |
| InChI | InChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)22-13-16(5-8-19(22)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAOQTZWNYMMSEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Carboxytetramethylrhodamine N-succinimidyl ester | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 121.59 Ų | RDKit |
| LogP | 3.2504000000000017 | RDKit |
| 3.2504 | RDKit | |
| Molar Refractivity | 143.0499999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2069 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 527.1692501399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 527.53 g/mol. Edit any field — others recompute live.
