About 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide)
4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide) (PubChem CID 159494116) has the molecular formula C144H188F3N16O37S9+3
and a molecular weight of 3080.76 g/mol. Its IUPAC name is 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide).
Frequently Asked Questions
What is the IUPAC name of 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide)?
The IUPAC name of 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide) (CID 159494116) is 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide).
What is the SMILES notation for 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide)?
The canonical SMILES for 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide) is C#CCNC(=O)C1(C(=O)NCC)CC(/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)N(C)CCCC(=O)O)cc3C2(C)C)C1.CCCC[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)C(C)(C)c2ccccc21.CCCC[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)N(C)CCCC(=O)O)cc4C3(C)C)CC(C(=O)NCC)(C(=O)NCCCN=[N+]=[N-])C2)C(C)(C)c2ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide)?
The InChIKey is PXGJEYSBQCYQGU-UHFFFAOYSA-Q. The full InChI is InChI=1S/C49H66N8O9S2.C49H63N5O9S2.C46H56F3N3O7S.4O3S/c1-8-10-28-56-40-17-12-11-16-38(40)47(3,4)42(56)23-19-35-31-36(34-49(33-35,45(60)51-9-2)46(61)52-25-14-26-53-54-50)20-24-43-48(5,6)39-32-37(68(65,66)55(7)27-13-18-44(58)59)21-22-41(39)57(43)29-15-30-67(62,63)64;1-9-12-28-53-40-18-14-13-17-38(40)47(4,5)42(53)24-20-35-31-36(34-49(33-35,45(57)50-11-3)46(58)51-26-10-2)21-25-43-48(6,7)39-32-37(65(62,63)52(8)27-15-19-44(55)56)22-23-41(39)54(43)29-16-30-64(59,60)61;1-7-9-26-52-36-16-13-12-15-34(36)43(3,4)38(52)22-18-31-27-32(30-45(29-31,41(55)46(47,48)49)42(56)50-24-14-10-11-17-40(53)54)19-23-39-44(5,6)35-28-33(60(57,58)59)20-21-37(35)51(39)25-8-2;4*1-4(2)3/h11-12,16-17,19-24,31-32H,8-10,13-15,18,25-30,33-34H2,1-7H3,(H3-,51,52,58,59,60,61,62,63,64);2,13-14,17-18,20-25,31-32H,9,11-12,15-16,19,26-30,33-34H2,1,3-8H3,(H3-,50,51,55,56,57,58,59,60,61);12-13,15-16,18-23,27-28H,7-11,14,17,24-26,29-30H2,1-6H3,(H2-,50,53,54,56,57,58,59);;;;/p+3.
What are the key properties of 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide)?
4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide) has a molecular weight of 3080.76 g/mol, XLogP of 19.10, 60 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-[(2E)-2-[5-(3-azidopropylcarbamoyl)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;6-[[(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;4-[[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(ethylcarbamoyl)-5-(prop-2-ynylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid;tetrakis(sulfur trioxide) is sourced from PubChem (CID 159494116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).