1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepan-1-ium

Systemtic Name: 1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepan-1-ium Openeye Name: 1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepan-1-ium CAS Name: 1-[4-(3-methyl-4-nitrophenoxy)butyl]azepan-1-ium IUPAC Name: 1-[4-(3-methyl-4-nitrophenoxy)butyl]azepan-1-ium Traditional Name: 1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepan-1-ium Formula: C17H27N2O3+ MolecularWeight: 307.40788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCCCC[NH+]2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)OCCCC[NH+]2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C17H26N2O3/c1-15-14-16(8-9-17(15)19(20)21)22-13-7-6-12-18-10-4-2-3-5-11-18/h8-9,14H,2-7,10-13H2,1H3/p+1