Structural Complex
Chemical ID: A1EP6
IUPAC Name: 1-ethyl-4-[(1Z,3Z)-5-(1-ethylpyridin-4-ylidene)-1-(1-ethylquinolin-1-ium-4-yl)penta-1,3-dien-3-yl]quinolin-1-ium
Formal Charge: 2
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CC(=C/C=C(/C=C\c2cc[nH+]c3ccccc23)c2cc[nH+]c3ccccc23)C=CN1
InChI: InChI=1S/C28H21N3/c1-3-7-27-25(5-1)23(15-19-30-27)12-11-22(10-9-21-13-17-29-18-14-21)24-16-20-31-28-8-4-2-6-26(24)28/h1-20,29H/p+2/b12-11-,22-10-
InChI Key: FCYCGWFERLBVSY-MZCKXMRZSA-P
Physiochemical Descriptor:
Formula: C34 H35 N3
Molecular weight: 485.662
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 0
Rotatable Bonds: 7
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-ethyl-4-[(1~{Z},3~{Z})-5-(1-ethylpyridin-4-ylidene)-1-(1-ethylquinolin-1-ium-4-yl)penta-1,3-dien-3-yl]quinolin-1-ium
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H35N3/c1-4-35-23-19-27(20-24-35)15-16-28(30-22-26-37(6-3)34-14-10-8-12-32(30)34)17-18-29-21-25-36(5-2)33-13-9-7-11-31(29)33/h7-26H,4-6H2,1-3H3/q+2
InChIKey InChI 1.06 HWFYYJBVRJSZRV-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCN1C=CC(C=C1)=C/C=C(/C=C\c2cc[n+](CC)c3ccccc23)c4cc[n+](CC)c5ccccc45
SMILES CACTVS 3.385 CCN1C=CC(C=C1)=CC=C(C=Cc2cc[n+](CC)c3ccccc23)c4cc[n+](CC)c5ccccc45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[n+]1ccc(c2c1cccc2)/C=C\C(=C\C=C3C=CN(C=C3)CC)\c4cc[n+](c5c4cccc5)CC
SMILES OpenEye OEToolkits 2.0.7 CC[n+]1ccc(c2c1cccc2)C=CC(=CC=C3C=CN(C=C3)CC)c4cc[n+](c5c4cccc5)CC
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