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Pentamidine Isethionate
CAS: 140-64-7 | C21H30N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-64-7
Molecular Formula:
C21H30N4O6S
Molecular Mass:
466.56 g/mol
Names and Synonyms:
Pentamidine Isethionate
Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-[1,5-pentanediylbis(oxy)]bis[benzenecarboximidamide] (2:1)
Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-(pentamethylenedioxy)dibenzamidine (2:1)
Benzamidine, 4,4′-(pentamethylenedioxy)di-, diisethionate
Benzenecarboximidamide, 4,4′-[1,5-pentanediylbis(oxy)]bis-, bis(2-hydroxyethanesulfonate)
RP 2512
4,4′-Diamidinodiphenoxypentane di(β-hydroxyethanesulfonate)
4,4′-Diamidino-α,ω-diphenoxypentane diisethionate
Lomidine
p,p′-(Pentamethylenedioxy)dibenzamidine bis(β-hydroxyethanesulfonate)
Pentamidine diisethionate
Pentamidine isethionate
Lomidin
1,5-Bis(4-amidinophenoxy)pentane diisethionate
Diamidine
M & B 800
2512RP
WR 4931
Pentam
NebuPent
Pentam 300
Banambax
Pentamidine isetionate
Pneumopent
Aeropent
Pentacarinat
VLX 103
Identifiers:
SMILES:
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChI:
InChI=1S/C19H24N4O2.C2H6O4S/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;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)
Key Properties
Melting Point
180 °C
CAS Common Chemistry
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 | 466.56 g/mol | CAS Common Chemistry |
| 466.5600000000001 g/mol | RDKit | |
| 466.1886056799999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CCO.N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(=N)N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N4O2.C2H6O4S/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;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=NYRHYBFMOOPIRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Pentamidine isethionate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 192.79999999999998 Ų | RDKit |
| LogP | 1.7493400000000006 | RDKit |
| Molar Refractivity | 123.25860000000003 | RDKit |
