1-(3-pyridin-1-ium-1-ylpropyl)-2,2,3,3-tetratritio-1,4,8,11-tetrazacyclotetradecane bromide

Systemtic Name: 1-(3-pyridin-1-ium-1-ylpropyl)-2,2,3,3-tetratritio-1,4,8,11-tetrazacyclotetradecane bromide Openeye Name: 1-(3-pyridin-1-ium-1-ylpropyl)-2,2,3,3-tetratritio-1,4,8,11-tetrazacyclotetradecane bromide CAS Name: 1-[3-(1-pyridin-1-iumyl)propyl]-2,2,3,3-tetratritio-1,4,8,11-tetrazacyclotetradecane bromide IUPAC Name: 1-(3-pyridin-1-ium-1-ylpropyl)-2,2,3,3-tetratritio-1,4,8,11-tetrazacyclotetradecane bromide Traditional Name: 1-(3-pyridin-1-ium-1-ylpropyl)-2,2,3,3-tetratritio-1,4,8,11-tetrazacyclotetradecane bromide Formula: C18H34BrN5 MolecularWeight: 408.432497

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCNCCCN(CCNC1)CCC[N+]2=CC=CC=C2.[Br-]

Isomeric SMILES

[3H]C1(C(N(CCCNCCNCCCN1)CCC[N+]2=CC=CC=C2)([3H])[3H])[3H].[Br-]

InChI

InChI=1S/C18H34N5.BrH/c1-2-13-22(14-3-1)16-6-17-23-15-5-9-20-11-10-19-7-4-8-21-12-18-23;/h1-3,13-14,19-21H,4-12,15-18H2;1H/q+1;/p-1/i12T2,18T2;