2-[[(5Z)-2-azanyl-5-[3-[(4-bromanyl-1H-pyrrol-2-yl)carbonylamino]-2-oxidanyl-propylidene]-1H-imidazol-4-ylidene]azaniumyl]ethanesulfonate

Systemtic Name: 2-[[(5Z)-2-azanyl-5-[3-[(4-bromanyl-1H-pyrrol-2-yl)carbonylamino]-2-oxidanyl-propylidene]-1H-imidazol-4-ylidene]azaniumyl]ethanesulfonate Openeye Name: 2-[[(5Z)-2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxy-propylidene]-1H-imidazol-4-ylidene]ammonio]ethanesulfonate CAS Name: 2-[[(5Z)-2-amino-5-[3-[[(4-bromo-1H-pyrrol-2-yl)-oxomethyl]amino]-2-hydroxypropylidene]-1H-imidazol-4-ylidene]ammonio]ethanesulfonate IUPAC Name: 2-[[(5Z)-2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropylidene]-1H-imidazol-4-ylidene]azaniumyl]ethanesulfonate Traditional Name: 2-[[(5Z)-2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxy-propylidene]-2-imidazolin-4-ylidene]ammonio]ethanesulfonate Formula: C13H17BrN6O5S MolecularWeight: 449.28028

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(NC=C1Br)C(=O)NCC(C=C2C(=[NH+]CCS(=O)(=O)[O-])N=C(N2)N)O

Isomeric SMILES

C1=C(NC=C1Br)C(=O)NCC(/C=C\2/C(=[NH+]/CCS(=O)(=O)[O-])/N=C(N2)N)O

InChI

InChI=1S/C13H17BrN6O5S/c14-7-3-10(17-5-7)12(22)18-6-8(21)4-9-11(20-13(15)19-9)16-1-2-26(23,24)25/h3-5,8,17,21H,1-2,6H2,(H,18,22)(H,23,24,25)(H3,15,16,19,20)/b9-4-