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Molecule
Netropsin
CAS: 1438-30-8 · C18H26N10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1438-30-8
- Molecular Formula
- C18H26N10O3
- Molecular Mass
- 430.47 g/mol
Identifiers
CAS Registry Number
1438-30-8
SMILES
Cn1cc(NC(=O)c2cc(N=C(O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N
InChI Key
IDBIFFKSXLYUOT-UHFFFAOYSA-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)
Names and Synonyms
- Netropsin Common Name
- 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- Synonym
- N,4′-Bi[pyrrole-2-carboxamide], N′-(2-amidinoethyl)-4-(2-guanidinoacetamido)-1,1′-dimethyl- Synonym
- 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- Synonym
- Congocidine Synonym
- 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 Synonym
- IA 887 Synonym
- Congocidin Synonym
- Sinanomycin Synonym
- T 1384 Synonym
- Netropsin Synonym
- NSC 3067 Synonym
- NCI 3067 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.47 g/mol | CAS Common Chemistry |
| 430.4730000000002 g/mol | RDKit | |
| 430.473 g/mol | RDKit | |
| 431.481 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 212.42000000000002 Ų | RDKit |
| 212.42 Ų | RDKit | |
| 193.87 Ų | chempirical lib | |
| LogP | -0.25715999999999795 | RDKit |
| -0.2572 | RDKit | |
| Molar Refractivity | 117.28410000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| Exact Mass | 430.21893469200006 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 430.47 g/mol. Edit any field — others recompute live.
