1H-Indole, 3-((4,5-dihydro-1H-imidazol-2-yl)methyl)-5-methoxy-2-methyl-, mononitrate

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Basic information

CAS: 57000-34-7
Standard SMILES: COc1ccc2[nH]c(C)c(CC3=NCC[NH2+]3)c2c1.O=[N+]([O-])[O-]
InChIKey: AQEJAXYPYOGROY-UHFFFAOYSA-O
Molecular formula: C14H18N4O4
Average molar mass: 306.32 g/mol
Monoisotopic mass: 306.13280507

Names & identifiers

Preferred name: 1H-Indole, 3-((4,5-dihydro-1H-imidazol-2-yl)methyl)-5-methoxy-2-methyl-, mononitrate
IUPAC: 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methoxy-2-methyl-1H-indole nitrate

Names & synonyms

1H-Indole, 3-((4,5-dihydro-1H-imidazol-2-yl)methyl)-5-methoxy-2-methyl-, mononitrate2-Methyl-3-(imidazoline-2'-methyl)-5-methoxyindole nitrate3-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-5-methoxy-2-methyl-1H-indole mononitrate57000-34-7RefChem:238761

Database identifiers

CAS: 57000-34-7
PubChem CID: 42103

Properties

Computed structural properties

Topological polar surface area: 117 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 350

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Compound notes

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