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Molecule
Pentamidine
CAS: 100-33-4 · C19H24N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-33-4
- Molecular Formula
- C19H24N4O2
- Molecular Mass
- 340.43 g/mol
Identifiers
CAS Registry Number
100-33-4
SMILES
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChI Key
XDRYMKDFEDOLFX-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
Names and Synonyms
- Pentamidine Common Name
- Benzenecarboximidamide, 4,4′-[1,5-pentanediylbis(oxy)]bis- Synonym
- Benzamidine, 4,4′-(pentamethylenedioxy)di- Synonym
- 4,4′-[1,5-Pentanediylbis(oxy)]bis[benzenecarboximidamide] Synonym
- p,p′-(Pentamethylenedioxy)dibenzamidine Synonym
- 4,4′-(Pentamethylenedioxy)dibenzamidine Synonym
- Pentamidine Synonym
- 4,4′-Diamidino-α,ω-diphenoxypentane Synonym
- NSC 9921 Synonym
- MP 601205 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.43 g/mol | CAS Common Chemistry |
| 340.42699999999996 g/mol | RDKit | |
| 340.427 g/mol | RDKit | |
| Canonical SMILES | N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(=N)N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentamidine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.2 Ų | RDKit |
| LogP | 2.8828400000000007 | RDKit |
| 2.8828 | RDKit | |
| Molar Refractivity | 99.75720000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 340.189926008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 340.43 g/mol. Edit any field — others recompute live.
