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Molecule
1-Propanamine, 3,3′-[Oxybis(2,1-Ethanediyloxy)]Bis-, (2Z)-2-Butenedioate (1:2)
CAS: 1629579-82-3 · C14H28N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1629579-82-3
- Molecular Formula
- C14H28N2O7
- Molecular Mass
- 336.39 g/mol
Identifiers
CAS Registry Number
1629579-82-3
SMILES
NCCCOCCOCCOCCCN.O=C(O)/C=CC(=O)O
InChI Key
AHCLXVDSJKEGCO-BTJKTKAUSA-N
InChI
InChI=1S/C10H24N2O3.C4H4O4/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12;5-3(6)1-2-4(7)8/h1-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- 1-Propanamine, 3,3′-[Oxybis(2,1-Ethanediyloxy)]Bis-, (2Z)-2-Butenedioate (1:2) Synonym
- 1-Propanamine, 3,3′-[oxybis(2,1-ethanediyloxy)]bis-, (2Z)-2-butenedioate (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.39 g/mol | CAS Common Chemistry |
| 336.385 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O(CCOCCCN)CCOCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H24N2O3.C4H4O4/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12;5-3(6)1-2-4(7)8/h1-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=AHCLXVDSJKEGCO-BTJKTKAUSA-N | CAS Common Chemistry |
| Name | 1-Propanamine, 3,3′-[oxybis(2,1-ethanediyloxy)]bis-, (2Z)-2-butenedioate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 154.33 Ų | RDKit |
| LogP | -0.5543999999999958 | RDKit |
| -0.5544 | RDKit | |
| Molar Refractivity | 84.21140000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 336.1896512359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 336.39 g/mol. Edit any field — others recompute live.
