1,3-benzodioxol-5-ylmethyl-[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethyl-pyrrol-2-yl]amino]-2-oxidanylidene-ethyl]-cyclopentyl-azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethyl-pyrrol-2-yl]amino]-2-oxidanylidene-ethyl]-cyclopentyl-azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[2-[[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-pyrrol-2-yl]amino]-2-oxo-ethyl]-cyclopentyl-ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[2-[[3-cyano-1-(2-furanylmethyl)-4,5-dimethyl-2-pyrrolyl]amino]-2-oxoethyl]-cyclopentylammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopentylazanium Traditional Name: [2-[[3-cyano-1-(2-furfuryl)-4,5-dimethyl-pyrrol-2-yl]amino]-2-keto-ethyl]-cyclopentyl-piperonyl-ammonium Formula: C27H31N4O4+ MolecularWeight: 475.55944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C(=C1C#N)NC(=O)C[NH+](CC2=CC3=C(C=C2)OCO3)C4CCCC4)CC5=CC=CO5)C

Isomeric SMILES

CC1=C(N(C(=C1C#N)NC(=O)C[NH+](CC2=CC3=C(C=C2)OCO3)C4CCCC4)CC5=CC=CO5)C

InChI

InChI=1S/C27H30N4O4/c1-18-19(2)31(15-22-8-5-11-33-22)27(23(18)13-28)29-26(32)16-30(21-6-3-4-7-21)14-20-9-10-24-25(12-20)35-17-34-24/h5,8-12,21H,3-4,6-7,14-17H2,1-2H3,(H,29,32)/p+1