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1,1′,1′′,1′′′-[[(2-Hydroxypropyl)Imino]Bis(2,1-Ethanediylnitrilo)]Tetrakis[2-Propanol]
CAS: 17121-34-5 | C19H43N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17121-34-5
Molecular Formula:
C19H43N3O5
Molecular Mass:
393.57 g/mol
Names and Synonyms:
1,1′,1′′,1′′′-[[(2-Hydroxypropyl)Imino]Bis(2,1-Ethanediylnitrilo)]Tetrakis[2-Propanol]
2-Propanol, 1,1′,1′′,1′′′-[[(2-hydroxypropyl)imino]bis(ethylenenitrilo)]tetra-
2-Propanol, 1,1′,1′′,1′′′-[[(2-hydroxypropyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-
2-Propanol, 1-[bis[2-[bis(2-hydroxypropyl)amino]ethyl]amino]-
1,1′,1′′,1′′′-[[(2-Hydroxypropyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis[2-propanol]
N,N,N′,N′,N′′-Pentakis(2-hydroxypropyl)diethylenetriamine
1,1′,1′′,1′′′-[(2-Hydroxypropyl)iminobis(ethylenenitrilo)]tetra-2-propanol
1,1,4,7,7-Pentakis(2-hydroxypropyl)-1,4,7-triazaheptane
Pentrol
1-[Bis[2-[bis(2-hydroxypropyl)amino]ethyl]amino]propan-2-ol
Identifiers:
SMILES:
CC(O)CN(CCN(CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.57 g/mol | CAS Common Chemistry |
| 393.5690000000002 g/mol | RDKit | |
| 393.32027147599996 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 |
| LogP | -1.2035999999999942 | RDKit |
| Molar Refractivity | 107.72400000000006 | RDKit |
