6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)

C229H256I24N14O40PdS8+4 — CID 157397354

IUPAC6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
SMILESCCCCC(C(=O)NCCOc1cccc(-c2c3nc(c(-c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)C(CCC)S(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)c4ccc([n-]4)c(-c4cccc(OCCCC(=O)CCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)C(CCC)S(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)c4nc(c(-c5cccc(OCCNC(=O)C(CCCC)C6(C)/C(=C/C=C/C=C/C=C/C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCC)N(CCCS(=O)(=O)O)c7cc(I)c(I)c(I)c76)c5)c5ccc2[n-]5)CC4)CC3)c1)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCC)N(CCCS(=O)(=O)O)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/C229H254I24N14O28S4.4O3S.Pd/c1-17-25-88-152(226(13)182(266(122-72-128-296(280,281)282)174-138-158(234)208(242)216(250)200(174)226)94-51-37-29-35-49-92-180-222(9,110-27-19-3)198-172(136-156(232)206(240)214(198)248)262(180)118-62-42-55-98-188(270)271)220(278)254-114-126-294-150-86-68-78-144(132-150)194-166-106-104-164(257-166)192(142-76-66-84-148(130-142)292-124-70-82-146(268)80-46-41-60-112-224(11)178(260(116-23-7)170-134-154(230)204(238)212(246)196(170)224)90-47-33-31-39-53-96-184-228(15,186(74-21-5)298(286,287)288)202-176(140-160(236)210(244)218(202)252)264(184)120-64-44-57-100-190(274)275)162-102-103-163(256-162)193(143-77-67-85-149(131-143)293-125-71-83-147(269)81-59-61-113-225(12)179(261(117-24-8)171-135-155(231)205(239)213(247)197(171)225)91-48-34-32-40-54-97-185-229(16,187(75-22-6)299(289,290)291)203-177(141-161(237)211(245)219(203)253)265(185)121-65-45-58-101-191(276)277)165-105-107-167(258-165)195(169-109-108-168(194)259-169)145-79-69-87-151(133-145)295-127-115-255-221(279)153(89-26-18-2)227(14)183(267(123-73-129-297(283,284)285)175-139-159(235)209(243)217(251)201(175)227)95-52-38-30-36-50-93-181-223(10,111-28-20-4)199-173(137-157(233)207(241)215(199)249)263(181)119-63-43-56-99-189(272)273;4*1-4(2)3;/h29-40,47-54,66-69,76-79,84-87,90-97,102-103,108-109,130-141,152-153,186-187H,17-28,41-46,55-65,70-75,80-83,88-89,98-101,104-107,110-129H2,1-16H3,(H8-4,254,255,256,257,258,259,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291);;;;;/q;;;;;+2/p+2
InChIKeyBMSPJLOGXXUFQV-UHFFFAOYSA-P
MW7253.28 g/mol
LogP57.87
Rot. Bonds109

About 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)

6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) (PubChem CID 157397354) has the molecular formula C229H256I24N14O40PdS8+4 and a molecular weight of 7253.28 g/mol. Its IUPAC name is 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide).

Molecular Properties

Compound Name6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
PubChem CID157397354
Molecular FormulaC229H256I24N14O40PdS8+4
Molecular Weight7253.28 g/mol
Exact Mass7249.23
IUPAC Name6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
SMILESCCCCC(C(=O)NCCOc1cccc(-c2c3nc(c(-c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)C(CCC)S(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)c4ccc([n-]4)c(-c4cccc(OCCCC(=O)CCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)C(CCC)S(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)c4nc(c(-c5cccc(OCCNC(=O)C(CCCC)C6(C)/C(=C/C=C/C=C/C=C/C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCC)N(CCCS(=O)(=O)O)c7cc(I)c(I)c(I)c76)c5)c5ccc2[n-]5)CC4)CC3)c1)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCC)N(CCCS(=O)(=O)O)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/C229H254I24N14O28S4.4O3S.Pd/c1-17-25-88-152(226(13)182(266(122-72-128-296(280,281)282)174-138-158(234)208(242)216(250)200(174)226)94-51-37-29-35-49-92-180-222(9,110-27-19-3)198-172(136-156(232)206(240)214(198)248)262(180)118-62-42-55-98-188(270)271)220(278)254-114-126-294-150-86-68-78-144(132-150)194-166-106-104-164(257-166)192(142-76-66-84-148(130-142)292-124-70-82-146(268)80-46-41-60-112-224(11)178(260(116-23-7)170-134-154(230)204(238)212(246)196(170)224)90-47-33-31-39-53-96-184-228(15,186(74-21-5)298(286,287)288)202-176(140-160(236)210(244)218(202)252)264(184)120-64-44-57-100-190(274)275)162-102-103-163(256-162)193(143-77-67-85-149(131-143)293-125-71-83-147(269)81-59-61-113-225(12)179(261(117-24-8)171-135-155(231)205(239)213(247)197(171)225)91-48-34-32-40-54-97-185-229(16,187(75-22-6)299(289,290)291)203-177(141-161(237)211(245)219(203)253)265(185)121-65-45-58-101-191(276)277)165-105-107-167(258-165)195(169-109-108-168(194)259-169)145-79-69-87-151(133-145)295-127-115-255-221(279)153(89-26-18-2)227(14)183(267(123-73-129-297(283,284)285)175-139-159(235)209(243)217(251)201(175)227)95-52-38-30-36-50-93-181-223(10,111-28-20-4)199-173(137-157(233)207(241)215(199)249)263(181)119-63-43-56-99-189(272)273;4*1-4(2)3;/h29-40,47-54,66-69,76-79,84-87,90-97,102-103,108-109,130-141,152-153,186-187H,17-28,41-46,55-65,70-75,80-83,88-89,98-101,104-107,110-129H2,1-16H3,(H8-4,254,255,256,257,258,259,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291);;;;;/q;;;;;+2/p+2
InChIKeyBMSPJLOGXXUFQV-UHFFFAOYSA-P
XLogP57.87
TPSA779.76 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds109
Heavy Atoms316
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007253.28
LogP ≤ 557.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Analyze 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The IUPAC name of 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) (CID 157397354) is 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide).
What is the SMILES notation for 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The canonical SMILES for 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) is CCCCC(C(=O)NCCOc1cccc(-c2c3nc(c(-c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)C(CCC)S(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)c4ccc([n-]4)c(-c4cccc(OCCCC(=O)CCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)C(CCC)S(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)c4nc(c(-c5cccc(OCCNC(=O)C(CCCC)C6(C)/C(=C/C=C/C=C/C=C/C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCC)N(CCCS(=O)(=O)O)c7cc(I)c(I)c(I)c76)c5)c5ccc2[n-]5)CC4)CC3)c1)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCC)N(CCCS(=O)(=O)O)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-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The InChIKey is BMSPJLOGXXUFQV-UHFFFAOYSA-P. The full InChI is InChI=1S/C229H254I24N14O28S4.4O3S.Pd/c1-17-25-88-152(226(13)182(266(122-72-128-296(280,281)282)174-138-158(234)208(242)216(250)200(174)226)94-51-37-29-35-49-92-180-222(9,110-27-19-3)198-172(136-156(232)206(240)214(198)248)262(180)118-62-42-55-98-188(270)271)220(278)254-114-126-294-150-86-68-78-144(132-150)194-166-106-104-164(257-166)192(142-76-66-84-148(130-142)292-124-70-82-146(268)80-46-41-60-112-224(11)178(260(116-23-7)170-134-154(230)204(238)212(246)196(170)224)90-47-33-31-39-53-96-184-228(15,186(74-21-5)298(286,287)288)202-176(140-160(236)210(244)218(202)252)264(184)120-64-44-57-100-190(274)275)162-102-103-163(256-162)193(143-77-67-85-149(131-143)293-125-71-83-147(269)81-59-61-113-225(12)179(261(117-24-8)171-135-155(231)205(239)213(247)197(171)225)91-48-34-32-40-54-97-185-229(16,187(75-22-6)299(289,290)291)203-177(141-161(237)211(245)219(203)253)265(185)121-65-45-58-101-191(276)277)165-105-107-167(258-165)195(169-109-108-168(194)259-169)145-79-69-87-151(133-145)295-127-115-255-221(279)153(89-26-18-2)227(14)183(267(123-73-129-297(283,284)285)175-139-159(235)209(243)217(251)201(175)227)95-52-38-30-36-50-93-181-223(10,111-28-20-4)199-173(137-157(233)207(241)215(199)249)263(181)119-63-43-56-99-189(272)273;4*1-4(2)3;/h29-40,47-54,66-69,76-79,84-87,90-97,102-103,108-109,130-141,152-153,186-187H,17-28,41-46,55-65,70-75,80-83,88-89,98-101,104-107,110-129H2,1-16H3,(H8-4,254,255,256,257,258,259,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291);;;;;/q;;;;;+2/p+2.
What are the key properties of 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) has a molecular weight of 7253.28 g/mol, XLogP of 57.87, 109 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[1-[2-[3-[10-[3-[2-[2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-20-[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-15-[3-[8-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxooctoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-1-oxohexan-2-yl]-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]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) is sourced from PubChem (CID 157397354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).