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Netropsin
CAS: 1438-30-8 | C18H26N10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1438-30-8
Molecular Formula:
C18H26N10O3
Molecular Mass:
430.47 g/mol
Names and Synonyms:
Netropsin
1H-Pyrrole-2-carboxamide, 4-[[2-[(aminoiminomethyl)amino]acetyl]amino]-N-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl-
N,4′-Bi[pyrrole-2-carboxamide], N′-(2-amidinoethyl)-4-(2-guanidinoacetamido)-1,1′-dimethyl-
1H-Pyrrole-2-carboxamide, 4-[[[(aminoiminomethyl)amino]acetyl]amino]-N-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl-
Congocidine
4-[[2-[(Aminoiminomethyl)amino]acetyl]amino]-N-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
IA 887
Congocidin
Sinanomycin
T 1384
Netropsin
NSC 3067
NCI 3067
Identifiers:
SMILES:
Cn1cc(NC(=O)c2cc(N=C(O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N
InChI:
InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)
Key Properties
Melting Point
171-173 °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 | 430.47 g/mol | CAS Common Chemistry |
| 430.4730000000002 g/mol | RDKit | |
| 430.21893469200006 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Netropsin | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=C(C(=O)NCCC(=N)N)N(C1)C)C2=CC(=CN2C)NC(=O)CNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=IDBIFFKSXLYUOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-173 °C | CAS Common Chemistry |
| Name | Netropsin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 212.42000000000002 Ų | RDKit |
| LogP | -0.25715999999999795 | RDKit |
| Molar Refractivity | 117.28410000000004 | RDKit |
