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Pentamidine
CAS: 100-33-4 | C19H24N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-33-4
Molecular Formula:
C19H24N4O2
Molecular Mass:
340.43 g/mol
Names and Synonyms:
Pentamidine
Benzenecarboximidamide, 4,4′-[1,5-pentanediylbis(oxy)]bis-
Benzamidine, 4,4′-(pentamethylenedioxy)di-
4,4′-[1,5-Pentanediylbis(oxy)]bis[benzenecarboximidamide]
p,p′-(Pentamethylenedioxy)dibenzamidine
4,4′-(Pentamethylenedioxy)dibenzamidine
Pentamidine
4,4′-Diamidino-α,ω-diphenoxypentane
NSC 9921
MP 601205
Identifiers:
SMILES:
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 340.43 g/mol | CAS Common Chemistry |
| 340.42699999999996 g/mol | RDKit | |
| 340.189926008 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 |
| Molar Refractivity | 99.75720000000001 | RDKit |
