4-(2-isocyanoethyl)-1,2-dimethoxy-benzene; technetium-99

Systemtic Name: 4-(2-isocyanoethyl)-1,2-dimethoxy-benzene; technetium-99 Openeye Name: 4-(2-isocyanoethyl)-1,2-dimethoxy-benzene; technetium-99 CAS Name: 4-(2-isocyanoethyl)-1,2-dimethoxybenzene; technetium-99 IUPAC Name: 4-(2-isocyanoethyl)-1,2-dimethoxybenzene; technetium-99 Traditional Name: 4-(2-isocyanoethyl)-1,2-dimethoxy-benzene; technetium-99 Formula: C66H78N6O12Tc MolecularWeight: 1246.264775

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.[Tc]

Isomeric SMILES

COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.COC1=C(C=C(C=C1)CC[N+]#[C-])OC.[99Tc]

InChI

InChI=1S/6C11H13NO2.Tc/c6*1-12-7-6-9-4-5-10(13-2)11(8-9)14-3;/h6*4-5,8H,6-7H2,2-3H3;/i;;;;;;1+1