About sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride
sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride (PubChem CID 158180995) has the molecular formula C218H245ClFN12NaO23
and a molecular weight of 3479.87 g/mol. Its IUPAC name is sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride?
The IUPAC name of sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride (CID 158180995) is sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride.
What is the SMILES notation for sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride?
The canonical SMILES for sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride is Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CN(C3CCN(c4ccc(C(=O)O)c(C=O)c4)CC3)C2)cc1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CN(C3CCN(c4ccc(C(=O)O)c(C=O)c4)CC3)C2)cc1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CN(C3CCN(c4ccc(C(=O)O)c(CNC5CCC(=O)CC5=O)c4)CC3)C2)cc1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CN(C3CCN(c4ccc(C(=O)O)c(CO)c4)CC3)C2)cc1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CN(C3CCN(c4ccc5c(c4)COC5=O)CC3)C2)cc1.Cl.NC1CCC(=O)CC1=O.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride?
The InChIKey is RWIOJKQBUBRHCG-UNJROOMKSA-M. The full InChI is InChI=1S/C47H53N3O5.C41H46N2O4.2C41H44N2O4.C41H44N2O3.C6H9NO2.CH3F.ClH.Na.H2O/c1-31-7-15-42-35(25-31)10-16-41(33-5-3-2-4-6-33)46(42)34-8-13-40(14-9-34)55-24-21-32-29-50(30-32)37-19-22-49(23-20-37)38-11-17-43(47(53)54)36(26-38)28-48-44-18-12-39(51)27-45(44)52;3*1-28-7-14-38-32(23-28)10-15-37(30-5-3-2-4-6-30)40(38)31-8-12-36(13-9-31)47-22-19-29-25-43(26-29)34-17-20-42(21-18-34)35-11-16-39(41(45)46)33(24-35)27-44;1-28-7-14-38-32(23-28)10-15-37(30-5-3-2-4-6-30)40(38)31-8-12-36(13-9-31)45-22-19-29-25-43(26-29)34-17-20-42(21-18-34)35-11-16-39-33(24-35)27-46-41(39)44;7-5-2-1-4(8)3-6(5)9;1-2;;;/h2-9,11,13-15,17,25-26,32,37,41,44,46,48H,10,12,16,18-24,27-30H2,1H3,(H,53,54);2-9,11-14,16,23-24,29,34,37,40,44H,10,15,17-22,25-27H2,1H3,(H,45,46);2*2-9,11-14,16,23-24,27,29,34,37,40H,10,15,17-22,25-26H2,1H3,(H,45,46);2-9,11-14,16,23-24,29,34,37,40H,10,15,17-22,25-27H2,1H3;5H,1-3,7H2;1H3;1H;;1H2/q;;;;;;;;+1;/p-1/t41-,44?,46+;4*37-,40+;;;;;/m11111...../s1/i;;;;;;1D;;;.
What are the key properties of sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride?
sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride has a molecular weight of 3479.87 g/mol, XLogP of 35.96, 50 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-aminocyclohexane-1,3-dione;deuterio(fluoro)methane;2-[[(2,4-dioxocyclohexyl)amino]methyl]-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;bis(2-formyl-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid);2-(hydroxymethyl)-4-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid;5-[4-[3-[2-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-1-yl]piperidin-1-yl]-3H-2-benzofuran-1-one;hydroxide;hydrochloride is sourced from PubChem (CID 158180995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).