6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)

C216H240I24N16O44PdS12+4 — CID 158721683

IUPAC6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
SMILESCCCCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)O)=[N+](CCCNS(=O)(=O)CCCCOc2cccc(-c3c4nc(c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5ccc([n-]5)c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCS(=O)(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6ccc3[n-]6)CC5)CC4)c2)c2cc(I)c(I)c(I)c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Pd+2]
InChIInChI=1S/C216H238I24N16O32S8.4O3S.Pd/c1-13-16-94-210(6)171(77-33-24-19-26-37-81-175-212(8,96-43-30-40-84-178(259)260)191-167(134-151(223)199(231)207(191)239)256(175)111-66-123-296(282,283)284)252(163-130-147(219)195(227)203(235)187(163)210)107-62-101-242-290(267,268)117-54-48-113-286-142-72-58-68-138(125-142)182-155-88-86-153(245-155)181(137-67-57-71-141(124-137)285-112-47-53-116-289(265,266)241-100-61-106-251-161-128-145(217)193(225)201(233)185(161)209(4,5)169(251)75-31-21-17-22-36-80-174-211(7,95-42-29-39-83-177(257)258)190-166(133-150(222)198(230)206(190)238)255(174)110-65-122-295(279,280)281)154-87-89-156(246-154)183(139-69-59-74-144(126-139)288-115-50-56-119-292(271,272)244-103-64-109-254-165-132-149(221)197(229)205(237)189(165)215(11,99-46-52-121-294(276,277)278)173(254)79-35-27-20-28-38-82-176-216(12,136-180(263)264)192-168(250(176)105-15-3)135-152(224)200(232)208(192)240)158-92-93-160(248-158)184(159-91-90-157(182)247-159)140-70-60-73-143(127-140)287-114-49-55-118-291(269,270)243-102-63-108-253-164-131-148(220)196(228)204(236)188(164)214(10,98-45-51-120-293(273,274)275)172(253)78-34-25-18-23-32-76-170-213(9,97-44-41-85-179(261)262)186-162(249(170)104-14-2)129-146(218)194(226)202(186)234;4*1-4(2)3;/h17-28,31-38,57-60,67-82,86,88,92-93,124-135,241-244H,13-16,29-30,39-56,61-66,83-85,87,89-91,94-123,136H2,1-12H3,(H6-4,245,246,247,248,257,258,259,260,261,262,263,264,273,274,275,276,277,278,279,280,281,282,283,284);;;;;/q;;;;;+2/p+2
InChIKeyIJZMRQKMPJHNKW-UHFFFAOYSA-P
MW7301.28 g/mol
LogP50.62
Rot. Bonds108

About 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)

6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) (PubChem CID 158721683) has the molecular formula C216H240I24N16O44PdS12+4 and a molecular weight of 7301.28 g/mol. Its IUPAC name is 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide).

Molecular Properties

Compound Name6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
PubChem CID158721683
Molecular FormulaC216H240I24N16O44PdS12+4
Molecular Weight7301.28 g/mol
Exact Mass7296.98
IUPAC Name6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
SMILESCCCCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)O)=[N+](CCCNS(=O)(=O)CCCCOc2cccc(-c3c4nc(c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5ccc([n-]5)c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCS(=O)(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6ccc3[n-]6)CC5)CC4)c2)c2cc(I)c(I)c(I)c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Pd+2]
InChIInChI=1S/C216H238I24N16O32S8.4O3S.Pd/c1-13-16-94-210(6)171(77-33-24-19-26-37-81-175-212(8,96-43-30-40-84-178(259)260)191-167(134-151(223)199(231)207(191)239)256(175)111-66-123-296(282,283)284)252(163-130-147(219)195(227)203(235)187(163)210)107-62-101-242-290(267,268)117-54-48-113-286-142-72-58-68-138(125-142)182-155-88-86-153(245-155)181(137-67-57-71-141(124-137)285-112-47-53-116-289(265,266)241-100-61-106-251-161-128-145(217)193(225)201(233)185(161)209(4,5)169(251)75-31-21-17-22-36-80-174-211(7,95-42-29-39-83-177(257)258)190-166(133-150(222)198(230)206(190)238)255(174)110-65-122-295(279,280)281)154-87-89-156(246-154)183(139-69-59-74-144(126-139)288-115-50-56-119-292(271,272)244-103-64-109-254-165-132-149(221)197(229)205(237)189(165)215(11,99-46-52-121-294(276,277)278)173(254)79-35-27-20-28-38-82-176-216(12,136-180(263)264)192-168(250(176)105-15-3)135-152(224)200(232)208(192)240)158-92-93-160(248-158)184(159-91-90-157(182)247-159)140-70-60-73-143(127-140)287-114-49-55-118-291(269,270)243-102-63-108-253-164-131-148(220)196(228)204(236)188(164)214(10,98-45-51-120-293(273,274)275)172(253)78-34-25-18-23-32-76-170-213(9,97-44-41-85-179(261)262)186-162(249(170)104-14-2)129-146(218)194(226)202(186)234;4*1-4(2)3;/h17-28,31-38,57-60,67-82,86,88,92-93,124-135,241-244H,13-16,29-30,39-56,61-66,83-85,87,89-91,94-123,136H2,1-12H3,(H6-4,245,246,247,248,257,258,259,260,261,262,263,264,273,274,275,276,277,278,279,280,281,282,283,284);;;;;/q;;;;;+2/p+2
InChIKeyIJZMRQKMPJHNKW-UHFFFAOYSA-P
XLogP50.62
TPSA872.10 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds108
Heavy Atoms313
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007301.28
LogP ≤ 550.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Analyze 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The IUPAC name of 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) (CID 158721683) is 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide).
What is the SMILES notation for 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The canonical SMILES for 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) is CCCCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)O)=[N+](CCCNS(=O)(=O)CCCCOc2cccc(-c3c4nc(c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5ccc([n-]5)c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCS(=O)(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6ccc3[n-]6)CC5)CC4)c2)c2cc(I)c(I)c(I)c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Pd+2].
What is the InChIKey of 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The InChIKey is IJZMRQKMPJHNKW-UHFFFAOYSA-P. The full InChI is InChI=1S/C216H238I24N16O32S8.4O3S.Pd/c1-13-16-94-210(6)171(77-33-24-19-26-37-81-175-212(8,96-43-30-40-84-178(259)260)191-167(134-151(223)199(231)207(191)239)256(175)111-66-123-296(282,283)284)252(163-130-147(219)195(227)203(235)187(163)210)107-62-101-242-290(267,268)117-54-48-113-286-142-72-58-68-138(125-142)182-155-88-86-153(245-155)181(137-67-57-71-141(124-137)285-112-47-53-116-289(265,266)241-100-61-106-251-161-128-145(217)193(225)201(233)185(161)209(4,5)169(251)75-31-21-17-22-36-80-174-211(7,95-42-29-39-83-177(257)258)190-166(133-150(222)198(230)206(190)238)255(174)110-65-122-295(279,280)281)154-87-89-156(246-154)183(139-69-59-74-144(126-139)288-115-50-56-119-292(271,272)244-103-64-109-254-165-132-149(221)197(229)205(237)189(165)215(11,99-46-52-121-294(276,277)278)173(254)79-35-27-20-28-38-82-176-216(12,136-180(263)264)192-168(250(176)105-15-3)135-152(224)200(232)208(192)240)158-92-93-160(248-158)184(159-91-90-157(182)247-159)140-70-60-73-143(127-140)287-114-49-55-118-291(269,270)243-102-63-108-253-164-131-148(220)196(228)204(236)188(164)214(10,98-45-51-120-293(273,274)275)172(253)78-34-25-18-23-32-76-170-213(9,97-44-41-85-179(261)262)186-162(249(170)104-14-2)129-146(218)194(226)202(186)234;4*1-4(2)3;/h17-28,31-38,57-60,67-82,86,88,92-93,124-135,241-244H,13-16,29-30,39-56,61-66,83-85,87,89-91,94-123,136H2,1-12H3,(H6-4,245,246,247,248,257,258,259,260,261,262,263,264,273,274,275,276,277,278,279,280,281,282,283,284);;;;;/q;;;;;+2/p+2.
What are the key properties of 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) has a molecular weight of 7301.28 g/mol, XLogP of 50.62, 108 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) is sourced from PubChem (CID 158721683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).