About 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride
3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride (PubChem CID 159961587) has the molecular formula C215H211Cl4N24O30+
and a molecular weight of 3753.00 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride (CID 159961587) is 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride is CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)NCCCCNC(=O)Cc3onc(-c4ccc(Cl)o4)c3-c3ccccc3)c2cc1C.CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)NCCCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2cc1C.COc1ccc(-c2noc(CC(=O)NCCCCNc3cc4c(c5ccccc35)N=C3C=CC(=[N+](C)C)CC3O4)c2-c2ccc(OC)cc2)cc1.COc1ccc(-c2noc(CC(=O)NCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1.COc1ccc(-c2noc(CC(=O)Nc3ccc(-c4ccc(NC(=O)CCc5cccc6nonc56)cc4)cc3)c2-c2ccc(OC)cc2)cc1.Cl.[Cl-].[Cl-].
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride?
The InChIKey is UXBLCZQGFWUDRV-RETGTREMSA-O. The full InChI is InChI=1S/C49H51N5O6.C45H44ClN5O5.C41H41N5O5.C40H33N5O6.C40H38N4O8.3ClH/c1-7-50-40-27-42-38(25-30(40)3)47(39-26-31(4)41(51-8-2)28-43(39)59-42)36-13-9-10-14-37(36)49(56)53-24-12-11-23-52-45(55)29-44-46(32-15-19-34(57-5)20-16-32)48(54-60-44)33-17-21-35(58-6)22-18-33;1-5-47-34-24-37-32(22-27(34)3)43(33-23-28(4)35(48-6-2)25-38(33)54-37)30-16-10-11-17-31(30)45(53)50-21-13-12-20-49-41(52)26-39-42(29-14-8-7-9-15-29)44(51-56-39)36-18-19-40(46)55-36;1-46(2)28-15-20-33-35(23-28)50-37-24-34(31-9-5-6-10-32(31)41(37)44-33)42-21-7-8-22-43-38(47)25-36-39(26-11-16-29(48-3)17-12-26)40(45-51-36)27-13-18-30(49-4)19-14-27;1-48-32-19-10-27(11-20-32)38-35(50-44-40(38)29-12-21-33(49-2)22-13-29)24-37(47)42-31-17-8-26(9-18-31)25-6-15-30(16-7-25)41-36(46)23-14-28-4-3-5-34-39(28)45-51-43-34;1-47-29-13-5-25(6-14-29)37-33(51-43-39(37)27-9-17-31(49-3)18-10-27)23-35(45)41-21-22-42-36(46)24-34-38(26-7-15-30(48-2)16-8-26)40(44-52-34)28-11-19-32(50-4)20-12-28;;;/h9-10,13-22,25-28,50H,7-8,11-12,23-24,29H2,1-6H3,(H,52,55)(H,53,56);7-11,14-19,22-25,47H,5-6,12-13,20-21,26H2,1-4H3,(H,49,52)(H,50,53);5-6,9-20,24,35H,7-8,21-23,25H2,1-4H3,(H,43,47);3-13,15-22H,14,23-24H2,1-2H3,(H,41,46)(H,42,47);5-20H,21-24H2,1-4H3,(H,41,45)(H,42,46);3*1H/p+1/b51-41+;48-35+;;;;;;.
What are the key properties of 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride?
3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride has a molecular weight of 3753.00 g/mol, XLogP of 31.18, 69 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride is sourced from PubChem (CID 159961587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).