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Molecule
Pentetic Acid
CAS: 67-43-6 · C14H23N3O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67-43-6
- Molecular Formula
- C14H23N3O10
- Molecular Mass
- 393.35 g/mol
Identifiers
CAS Registry Number
67-43-6
SMILES
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI Key
QPCDCPDFJACHGM-UHFFFAOYSA-N
InChI
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
Names and Synonyms
- Pentetic Acid Synonym
- Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]- Synonym
- N,N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine Synonym
- [[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic acid Synonym
- Chel 330 acid Synonym
- 1,1,4,7,7-Diethylenetriaminepentaacetic acid Synonym
- Monaquest CAI Synonym
- 3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- Synonym
- Acetic acid, 2,2′,2′′,2′′′-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis- Synonym
- Diethylenetriamine-N,N,N′,N′′,N′′-pentaacetic acid Synonym
- DTPA Synonym
- DETPA Synonym
- Pentetic acid Synonym
- Pentacarboxymethyl diethylenetriamine Synonym
- Detarex Synonym
- Diethylenetriaminepentaacetic acid Synonym
- Hamp-Ex Acid Synonym
- Complexon V Synonym
- Dabeersen 503 Synonym
- DETP Synonym
- Detapac Synonym
- DPTA Synonym
- Titriplex V Synonym
- Clewat DA Synonym
- Chel DTPA Synonym
- Dissolvine D Synonym
- NSC 7340 Synonym
- 25: PN: WO2013046163 PAGE: 13 claimed sequence Synonym
- Trilon CS Synonym
- Chelest 3PA Synonym
- Chelest PA Synonym
- [(2-[[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino]-ethyl)-carboxymethyl-amino]-acetic acid Synonym
- 2-[Bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid Synonym
- Chelest PA-SD Synonym
- D 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.35 g/mol | CAS Common Chemistry |
| 393.3490000000002 g/mol | RDKit | |
| 393.349 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylenetriaminepentaacetic acid | CAS Common Chemistry |
| Pentetic acid | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.21999999999997 Ų | RDKit |
| 196.22 Ų | RDKit | |
| 195.53 Ų | chempirical lib | |
| LogP | -2.6845999999999934 | RDKit |
| -2.6846 | RDKit | |
| Molar Refractivity | 87.49900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 393.13834393599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 393.35 g/mol. Edit any field — others recompute live.
