Back to Search
Melem
CAS: 1502-47-2 | C6H6N10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1502-47-2
Molecular Formula:
C6H6N10
Molecular Mass:
218.18 g/mol
Names and Synonyms:
Melem
1,3,4,6,7,9,9b-Heptaazaphenalene-2,5,8-triamine
1,3,4,6,7,9,9b-Heptaazaphenalene, 2,5,8-triamino-
Cyamelurotriamide
Melem
2,6,10-Triamino-s-heptazine
2,5,8-Triamino-1,3,4,6,7,9,9b-heptaazaphenalene
Delacal 450
Delacal 380
Delacal M 350
Delacal 420
Delacal 360
Identifiers:
SMILES:
N=C1Nc2nc(=N)nc3[nH]c(=N)nc(n23)N1
InChI:
InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)
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 | 218.18 g/mol | CAS Common Chemistry |
| 218.18400000000005 g/mol | RDKit | |
| 218.07769019199998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Melem | CAS Common Chemistry |
| Canonical SMILES | N=1C(=NC2=NC(=NC3=NC(=NC1N23)N)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YSRVJVDFHZYRPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Melem | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 154.48000000000002 Ų | RDKit |
| LogP | -1.8164900000000008 | RDKit |
| Molar Refractivity | 51.814199999999985 | RDKit |
