About (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate (PubChem CID 158849668) has the molecular formula C188H224BrClI4N12O8
and a molecular weight of 3402.91 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate.
Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate?
The IUPAC name of (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate (CID 158849668) is (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate.
What is the SMILES notation for (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate?
The canonical SMILES for (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate is CCCCCN1C(=CC=CC2=[N+](CCCCC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC)Oc2ccccc21.CCCN1/C(=C\C=C\C=C\C2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCN1/C(=C\C=C\C=C\c2oc3ccccc3[n+]2CC)Oc2ccccc21.CN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Br-].[I-].[I-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate?
The InChIKey is QQKRUGMLTNVYBT-UHFFFAOYSA-H. The full InChI is InChI=1S/C39H53N2.C35H35N2.C33H41N2.C31H39N2.C27H33N2O2.C23H23N2O2.BrH.ClHO4.4HI/c1-3-5-17-30-40-34-22-11-9-20-32(34)38(26-13-7-14-27-38)36(40)24-19-25-37-39(28-15-8-16-29-39)33-21-10-12-23-35(33)41(37)31-18-6-4-2;1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;1-3-34-28-18-9-7-16-26(28)32(22-11-5-12-23-32)30(34)20-15-21-31-33(24-13-6-14-25-33)27-17-8-10-19-29(27)35(31)4-2;1-7-22-32-26-18-14-12-16-24(26)30(3,4)28(32)20-10-9-11-21-29-31(5,6)25-17-13-15-19-27(25)33(29)23-8-2;1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;;2-1(3,4)5;;;;/h9-12,19-25H,3-8,13-18,26-31H2,1-2H3;7-23H,1-6H3;7-10,15-21H,3-6,11-14,22-25H2,1-2H3;9-21H,7-8,22-23H2,1-6H3;7-10,13-19H,3-6,11-12,20-21H2,1-2H3;5-17H,3-4H2,1-2H3;1H;(H,2,3,4,5);4*1H/q6*+1;;;;;;/p-6.
What are the key properties of (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate?
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate has a molecular weight of 3402.91 g/mol, XLogP of 27.01, 39 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole;(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;tetraiodide;perchlorate is sourced from PubChem (CID 158849668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).