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Molecule
Bis(2-Chloroethyl) Ether-1,3-Bis[3-(Dimethylamino)Propyl]Urea Copolymer
CAS: 68555-36-2 · C15H34Cl2N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68555-36-2
- Molecular Formula
- C15H34Cl2N4O2
- Molecular Mass
- 373.37 g/mol
Identifiers
CAS Registry Number
68555-36-2
SMILES
CN(C)CCCN=C(O)NCCCN(C)C.ClCCOCCCl
InChI Key
VDKAGBGPQBZUIP-UHFFFAOYSA-N
InChI
InChI=1S/C11H26N4O.C4H8Cl2O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4;5-1-3-7-4-2-6/h5-10H2,1-4H3,(H2,12,13,16);1-4H2
Names and Synonyms
- Bis(2-Chloroethyl) Ether-1,3-Bis[3-(Dimethylamino)Propyl]Urea Copolymer Systematic Name
- Urea, N,N′-bis[3-(dimethylamino)propyl]-, polymer with 1,1′-oxybis[2-chloroethane] Synonym
- Ethane, 1,1′-oxybis[2-chloro-, polymer with N,N′-bis[3-(dimethylamino)propyl]urea Synonym
- Miranol A 15 Synonym
- Bis(2-chloroethyl) ether-1,3-bis[3-(dimethylamino)propyl]urea alternating copolymer Synonym
- Bis(2-chloroethyl) ether-1,3-bis[3-(dimethylamino)propyl]urea copolymer Synonym
- 1,3-Bis(3-(dimethylamino)propyl)urea-di-2-chloroethyl ether copolymer Synonym
- Poly[bis(2-chloroethyl) ether-alt-1,3-bis[3-(dimethylamino)propyl]urea] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.37 g/mol | CAS Common Chemistry |
| 373.36900000000014 g/mol | RDKit | |
| 373.369 g/mol | RDKit | |
| 373.363 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCCN(C)C)NCCCN(C)C.ClCCOCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H26N4O.C4H8Cl2O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4;5-1-3-7-4-2-6/h5-10H2,1-4H3,(H2,12,13,16);1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VDKAGBGPQBZUIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2-chloroethyl) ether-1,3-bis[3-(dimethylamino)propyl]urea copolymer | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.33 Ų | RDKit |
| 59.87 Ų | chempirical lib | |
| LogP | 1.8740000000000006 | RDKit |
| 1.874 | RDKit | |
| Molar Refractivity | 101.53450000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 372.2058816879999 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.
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MW = 373.37 g/mol. Edit any field — others recompute live.
