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Molecule
1,1′,1′′,1′′′-[[(2-Hydroxypropyl)Imino]Bis(2,1-Ethanediylnitrilo)]Tetrakis[2-Propanol]
CAS: 17121-34-5 · C19H43N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17121-34-5
- Molecular Formula
- C19H43N3O5
- Molecular Mass
- 393.57 g/mol
Identifiers
CAS Registry Number
17121-34-5
SMILES
CC(O)CN(CCN(CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O
InChI Key
LWMWZNOCSCPBCH-UHFFFAOYSA-N
InChI
InChI=1S/C19H43N3O5/c1-15(23)10-20(6-8-21(11-16(2)24)12-17(3)25)7-9-22(13-18(4)26)14-19(5)27/h15-19,23-27H,6-14H2,1-5H3
Names and Synonyms
- 1,1′,1′′,1′′′-[[(2-Hydroxypropyl)Imino]Bis(2,1-Ethanediylnitrilo)]Tetrakis[2-Propanol] Systematic Name
- 2-Propanol, 1,1′,1′′,1′′′-[[(2-hydroxypropyl)imino]bis(ethylenenitrilo)]tetra- Synonym
- 2-Propanol, 1,1′,1′′,1′′′-[[(2-hydroxypropyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis- Synonym
- 2-Propanol, 1-[bis[2-[bis(2-hydroxypropyl)amino]ethyl]amino]- Synonym
- 1,1′,1′′,1′′′-[[(2-Hydroxypropyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis[2-propanol] Synonym
- N,N,N′,N′,N′′-Pentakis(2-hydroxypropyl)diethylenetriamine Synonym
- 1,1′,1′′,1′′′-[(2-Hydroxypropyl)iminobis(ethylenenitrilo)]tetra-2-propanol Synonym
- 1,1,4,7,7-Pentakis(2-hydroxypropyl)-1,4,7-triazaheptane Synonym
- Pentrol Synonym
- 1-[Bis[2-[bis(2-hydroxypropyl)amino]ethyl]amino]propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.57 g/mol | CAS Common Chemistry |
| 393.5690000000002 g/mol | RDKit | |
| 393.569 g/mol | RDKit | |
| Canonical SMILES | OC(C)CN(CCN(CC(O)C)CC(O)C)CCN(CC(O)C)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H43N3O5/c1-15(23)10-20(6-8-21(11-16(2)24)12-17(3)25)7-9-22(13-18(4)26)14-19(5)27/h15-19,23-27H,6-14H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LWMWZNOCSCPBCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′,1′′,1′′′-[[(2-Hydroxypropyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis[2-propanol] | 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 | 110.87 Ų | RDKit |
| 110.18 Ų | chempirical lib | |
| LogP | -1.2035999999999942 | RDKit |
| -1.2036 | RDKit | |
| Molar Refractivity | 107.72400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 393.32027147599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 393.57 g/mol. Edit any field — others recompute live.
