3,6-bis(chloranyl)-2-[(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-yl-xanthen-9-yl)methyl]benzoic acid

Systemtic Name: 3,6-bis(chloranyl)-2-[(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-yl-xanthen-9-yl)methyl]benzoic acid Openeye Name: 3,6-dichloro-2-[(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-yl-xanthen-9-yl)methyl]benzoic acid CAS Name: 3,6-dichloro-2-[[3-(1-pyrrolidin-1-iumylidene)-6-(1-pyrrolidinyl)-9-xanthenyl]methyl]benzoic acid IUPAC Name: 3,6-dichloro-2-[(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)methyl]benzoic acid Traditional Name: 3,6-dichloro-2-[(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidino-xanthen-9-yl)methyl]benzoic acid Formula: C29H27Cl2N2O3+ MolecularWeight: 522.44228

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CCCC5)C=C4O3)CC6=C(C=CC(=C6C(=O)O)Cl)Cl

Isomeric SMILES

C1CCN(C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CCCC5)C=C4O3)CC6=C(C=CC(=C6C(=O)O)Cl)Cl

InChI

InChI=1S/C29H26Cl2N2O3/c30-24-9-10-25(31)28(29(34)35)23(24)17-22-20-7-5-18(32-11-1-2-12-32)15-26(20)36-27-16-19(6-8-21(22)27)33-13-3-4-14-33/h5-10,15-16H,1-4,11-14,17H2/p+1