azepan-1-yl-[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanone

Systemtic Name: azepan-1-yl-[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanone Openeye Name: azepan-1-yl-[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanone CAS Name: 1-azepanyl-[(3S)-1-(1-phenethyl-4-piperidin-1-iumyl)-3-piperidin-1-iumyl]methanone IUPAC Name: azepan-1-yl-[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanone Traditional Name: azepan-1-yl-[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanone Formula: C25H41N3O+2 MolecularWeight: 399.61254

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2CCC[NH+](C2)C3CC[NH+](CC3)CCC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)[C@H]2CCC[NH+](C2)C3CC[NH+](CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C25H39N3O/c29-25(27-15-6-1-2-7-16-27)23-11-8-17-28(21-23)24-13-19-26(20-14-24)18-12-22-9-4-3-5-10-22/h3-5,9-10,23-24H,1-2,6-8,11-21H2/p+2/t23-/m0/s1