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Molecule
Diamidine
CAS: 140-64-7 · C21H30N4O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-64-7
- Molecular Formula
- C21H30N4O6S
- Molecular Mass
- 466.56 g/mol
Identifiers
CAS Registry Number
140-64-7
SMILES
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChI Key
NYRHYBFMOOPIRI-UHFFFAOYSA-N
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)
Names and Synonyms
- Diamidine Synonym
- Pentamidine Isethionate Synonym
- Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-[1,5-pentanediylbis(oxy)]bis[benzenecarboximidamide] (2:1) Synonym
- Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-(pentamethylenedioxy)dibenzamidine (2:1) Synonym
- Benzamidine, 4,4′-(pentamethylenedioxy)di-, diisethionate Synonym
- Benzenecarboximidamide, 4,4′-[1,5-pentanediylbis(oxy)]bis-, bis(2-hydroxyethanesulfonate) Synonym
- RP 2512 Synonym
- 4,4′-Diamidinodiphenoxypentane di(β-hydroxyethanesulfonate) Synonym
- 4,4′-Diamidino-α,ω-diphenoxypentane diisethionate Synonym
- Lomidine Synonym
- p,p′-(Pentamethylenedioxy)dibenzamidine bis(β-hydroxyethanesulfonate) Synonym
- Pentamidine diisethionate Synonym
- Pentamidine isethionate Synonym
- Lomidin Synonym
- 1,5-Bis(4-amidinophenoxy)pentane diisethionate Synonym
- M & B 800 Synonym
- 2512RP Synonym
- WR 4931 Synonym
- Pentam Synonym
- NebuPent Synonym
- Pentam 300 Synonym
- Banambax Synonym
- Pentamidine isetionate Synonym
- Pneumopent Synonym
- Aeropent Synonym
- Pentacarinat Synonym
- VLX 103 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Pentamidine isethionate | CAS Common Chemistry |
| Molecular Mass | 466.56 g/mol | CAS Common Chemistry |
| 466.5600000000001 g/mol | RDKit | |
| 466.553 g/mol | chempirical lib | |
| 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 |
| 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 |
| 192.8 Ų | RDKit | |
| 201.1 Ų | chempirical lib | |
| LogP | 1.7493400000000006 | RDKit |
| 1.7493 | RDKit | |
| Molar Refractivity | 123.25860000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 466.1886056799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 466.56 g/mol. Edit any field — others recompute live.
