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Molecule
Isometamidium Chloride
CAS: 34301-55-8 · C28H26ClN7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34301-55-8
- Molecular Formula
- C28H26ClN7
- Molecular Mass
- 496.02 g/mol
Identifiers
CAS Registry Number
34301-55-8
SMILES
CC[n+]1c(-c2ccccc2)c2cc(NN=Nc3cccc(C(=N)N)c3)ccc2c2ccc(N)cc21.[Cl-]
InChI Key
QNZJTSGALAVCLH-UHFFFAOYSA-N
InChI
InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H
Names and Synonyms
- Isometamidium Chloride Synonym
- Phenanthridinium, 3-amino-8-[3-[3-(aminoiminomethyl)phenyl]-2-triazen-1-yl]-5-ethyl-6-phenyl-, chloride (1:1) Synonym
- Phenanthridinium, 3-amino-8-[3-[3-(aminoiminomethyl)phenyl]-1-triazenyl]-5-ethyl-6-phenyl-, chloride Synonym
- Phenanthridinium, 8-[3-(m-amidinophenyl)-2-triazeno]-3-amino-5-ethyl-6-phenyl-, chloride Synonym
- M & B 4180A Synonym
- M and B 4180A Synonym
- Isometamidium chloride Synonym
- Kelamidium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.02 g/mol | CAS Common Chemistry |
| 496.01800000000026 g/mol | RDKit | |
| 496.018 g/mol | RDKit | |
| 496.015 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].N=C(N)C=1C=CC=C(C1)NN=NC=2C=CC=3C=4C=CC(N)=CC4[N+](=C(C=5C=CC=CC5)C3C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H | CAS Common Chemistry |
| InChI Key | InChIKey=QNZJTSGALAVCLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isometamidium chloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 116.51999999999998 Ų | RDKit |
| 116.52 Ų | RDKit | |
| 112.79 Ų | chempirical lib | |
| LogP | 2.9484700000000004 | RDKit |
| 2.9485 | RDKit | |
| 3.11 | chempirical lib | |
| Molar Refractivity | 142.76819999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 495.19382151200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 496.02 g/mol. Edit any field — others recompute live.
