N-ethylethanamine; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]propanamide

Systemtic Name: N-ethylethanamine; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]propanamide Openeye Name: N-ethylethanamine; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]propanamide CAS Name: N-ethylethanamine; N-[1-[2-(1-phenylethylamino)-4-pyrimidinyl]-1-benzimidazol-1-iumyl]propanamide IUPAC Name: N-ethylethanamine; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]propanamide Traditional Name: diethylamine; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]propionamide Formula: C26H34N7O+ MolecularWeight: 460.59446

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N[N+]1(C=NC2=CC=CC=C21)C3=NC(=NC=C3)NC(C)C4=CC=CC=C4.CCNCC

Isomeric SMILES

CCC(=O)N[N+]1(C=NC2=CC=CC=C21)C3=NC(=NC=C3)NC(C)C4=CC=CC=C4.CCNCC

InChI

InChI=1S/C22H22N6O.C4H11N/c1-3-21(29)27-28(15-24-18-11-7-8-12-19(18)28)20-13-14-23-22(26-20)25-16(2)17-9-5-4-6-10-17;1-3-5-4-2/h4-16H,3H2,1-2H3,(H-,23,25,26,27,29);5H,3-4H2,1-2H3/p+1