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Molecule
Hexamethylenediaminetetraacetic Acid
CAS: 1633-00-7 · C14H24N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1633-00-7
- Molecular Formula
- C14H24N2O8
- Molecular Mass
- 348.35 g/mol
Identifiers
CAS Registry Number
1633-00-7
SMILES
O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI Key
YGDVXSDNEFDTGV-UHFFFAOYSA-N
InChI
InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
Names and Synonyms
- Hexamethylenediaminetetraacetic Acid Common Name
- Glycine, N,N′-1,6-hexanediylbis[N-(carboxymethyl)- Synonym
- Acetic acid, (hexamethylenedinitrilo)tetra- Synonym
- N,N′-1,6-Hexanediylbis[N-(carboxymethyl)glycine] Synonym
- 1,6-Hexanediamine-N,N,N′,N′-tetraacetic acid Synonym
- Hexamethylenediaminetetraacetic acid Synonym
- 1,6-Hexamethylenediamine-N,N,N′,N′-tetraacetic acid Synonym
- 2-[6-[Bis(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid Synonym
- 2-([6-[Bis(carboxymethyl)amino]hexyl](carboxymethyl)amino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.35 g/mol | CAS Common Chemistry |
| 348.3520000000001 g/mol | RDKit | |
| 348.352 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CCCCCCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=YGDVXSDNEFDTGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexamethylenediaminetetraacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| 155.22 Ų | chempirical lib | |
| LogP | -0.5107999999999973 | RDKit |
| -0.5108 | RDKit | |
| Molar Refractivity | 81.89120000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 348.15326572799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 348.35 g/mol. Edit any field — others recompute live.
