(2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid

C193H241N10O65S15+3 — CID 148776659

IUPAC(2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid
SMILESC#CCCCCOc1cc(C(=O)N[C@H]2C[C@@H](NC(=O)c3cc(OCCCCC#C)c(CCCCC(=O)c4cc(C(=O)OCCCS(=O)(=O)O)c5c(c4)N(CCCS(=O)(=O)O)/C(=C/C=C/C4=[N+](CCCS(=O)(=O)O)c6cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c6C4(C)C)C5(C)C)c(OCCCCC#C)c3)C[C@@H](NC(=O)c3cc(OCCCCC#C)c(CCCNC(=O)c4cc(C(=O)OCCCS(=O)(=O)O)c5c(c4)N(CCCS(=O)(=O)O)/C(=C/C=C/C4=[N+](CCCC)c6cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c6C4(C)C)C5(C)C)c(OCCCCC#C)c3)C2)cc(OCCCCC#C)c1CCCCC(=O)CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C193H238N10O65S15/c1-19-26-33-46-89-259-160-112-131(113-161(260-90-47-34-27-20-2)144(160)67-42-41-66-137(204)65-40-39-45-84-198-153-79-77-142-147(121-140(280(247,248)249)127-166(142)282(253,254)255)174(153)188(8,9)168(198)75-54-76-173-193(18,81-56-99-269(214,215)216)179-148-122-141(281(250,251)252)128-167(283(256,257)258)143(148)78-80-154(179)199(173)85-57-100-270(217,218)219)181(207)195-134-118-135(196-182(208)132-114-162(261-91-48-35-28-21-3)145(163(115-132)262-92-49-36-29-22-4)68-43-44-70-159(205)129-108-149(184(210)265-95-61-104-274(229,230)231)175-155(110-129)201(86-58-101-271(220,221)222)170(189(175,10)11)72-53-74-172-192(16,17)178-152(187(213)268-98-64-107-277(238,239)240)124-139(279(244,245)246)126-158(178)203(172)88-60-103-273(226,227)228)120-136(119-134)197-183(209)133-116-164(263-93-50-37-30-23-5)146(165(117-133)264-94-51-38-31-24-6)69-55-82-194-180(206)130-109-150(185(211)266-96-62-105-275(232,233)234)176-156(111-130)202(87-59-102-272(223,224)225)171(190(176,12)13)73-52-71-169-191(14,15)177-151(186(212)267-97-63-106-276(235,236)237)123-138(278(241,242)243)125-157(177)200(169)83-32-25-7/h1-6,52-54,71-80,108-117,121-128,134-136H,25-51,55-70,81-107,118-120H2,7-18H3,(H16-3,194,195,196,197,206,207,208,209,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258)/p+3/t134-,135+,136-,193?/m0/s1
InChIKeyVEVGDADQEMFVQB-NPQBSPJRSA-Q
MW4222.06 g/mol
LogP25.09
Rot. Bonds113

About (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid

(2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid (PubChem CID 148776659) has the molecular formula C193H241N10O65S15+3 and a molecular weight of 4222.06 g/mol. Its IUPAC name is (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name(2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid
PubChem CID148776659
Molecular FormulaC193H241N10O65S15+3
Molecular Weight4222.06 g/mol
Exact Mass4218.17
IUPAC Name(2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid
SMILESC#CCCCCOc1cc(C(=O)N[C@H]2C[C@@H](NC(=O)c3cc(OCCCCC#C)c(CCCCC(=O)c4cc(C(=O)OCCCS(=O)(=O)O)c5c(c4)N(CCCS(=O)(=O)O)/C(=C/C=C/C4=[N+](CCCS(=O)(=O)O)c6cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c6C4(C)C)C5(C)C)c(OCCCCC#C)c3)C[C@@H](NC(=O)c3cc(OCCCCC#C)c(CCCNC(=O)c4cc(C(=O)OCCCS(=O)(=O)O)c5c(c4)N(CCCS(=O)(=O)O)/C(=C/C=C/C4=[N+](CCCC)c6cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c6C4(C)C)C5(C)C)c(OCCCCC#C)c3)C2)cc(OCCCCC#C)c1CCCCC(=O)CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C193H238N10O65S15/c1-19-26-33-46-89-259-160-112-131(113-161(260-90-47-34-27-20-2)144(160)67-42-41-66-137(204)65-40-39-45-84-198-153-79-77-142-147(121-140(280(247,248)249)127-166(142)282(253,254)255)174(153)188(8,9)168(198)75-54-76-173-193(18,81-56-99-269(214,215)216)179-148-122-141(281(250,251)252)128-167(283(256,257)258)143(148)78-80-154(179)199(173)85-57-100-270(217,218)219)181(207)195-134-118-135(196-182(208)132-114-162(261-91-48-35-28-21-3)145(163(115-132)262-92-49-36-29-22-4)68-43-44-70-159(205)129-108-149(184(210)265-95-61-104-274(229,230)231)175-155(110-129)201(86-58-101-271(220,221)222)170(189(175,10)11)72-53-74-172-192(16,17)178-152(187(213)268-98-64-107-277(238,239)240)124-139(279(244,245)246)126-158(178)203(172)88-60-103-273(226,227)228)120-136(119-134)197-183(209)133-116-164(263-93-50-37-30-23-5)146(165(117-133)264-94-51-38-31-24-6)69-55-82-194-180(206)130-109-150(185(211)266-96-62-105-275(232,233)234)176-156(111-130)202(87-59-102-272(223,224)225)171(190(176,12)13)73-52-71-169-191(14,15)177-151(186(212)267-97-63-106-276(235,236)237)123-138(278(241,242)243)125-157(177)200(169)83-32-25-7/h1-6,52-54,71-80,108-117,121-128,134-136H,25-51,55-70,81-107,118-120H2,7-18H3,(H16-3,194,195,196,197,206,207,208,209,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258)/p+3/t134-,135+,136-,193?/m0/s1
InChIKeyVEVGDADQEMFVQB-NPQBSPJRSA-Q
XLogP25.09
TPSA1145.42 Ų
H-Bond Donors19
H-Bond Acceptors53
Rotatable Bonds113
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004222.06
LogP ≤ 525.09
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1053

Analyze (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid with MolForge

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Related Compounds

CID 158340479
CID 158340479
6-[1-methyl-2-[(E,3E)-3-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-1-yl]hexanoic acid
CID 176555544
3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate
CID 159565910
3-[2-[(E,3E)-3-[6-[[1-[4-[4-[[1-[4-(4-carboxypiperidin-1-yl)-6-[4-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-6-sulfobenzo[e]indol-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamoyl]piperidin-1-yl]-6-[4-[2-[(2E)-3,3-dimethyl-2-[(E)-3-[3-methyl-1-(3-sulfonatopropyl)-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-2-oxoethyl]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamoyl]-3,3-dimethyl-4-propoxycarbonyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-propyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide)
CID 158317075
2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
CID 175629349
(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 56848963
3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
CID 129303809
3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
CID 147114095
6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 175629811
1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 157088596
(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid
CID 176555543
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313717

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?
The IUPAC name of (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid (CID 148776659) is (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid.
What is the SMILES notation for (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?
The canonical SMILES for (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid is C#CCCCCOc1cc(C(=O)N[C@H]2C[C@@H](NC(=O)c3cc(OCCCCC#C)c(CCCCC(=O)c4cc(C(=O)OCCCS(=O)(=O)O)c5c(c4)N(CCCS(=O)(=O)O)/C(=C/C=C/C4=[N+](CCCS(=O)(=O)O)c6cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c6C4(C)C)C5(C)C)c(OCCCCC#C)c3)C[C@@H](NC(=O)c3cc(OCCCCC#C)c(CCCNC(=O)c4cc(C(=O)OCCCS(=O)(=O)O)c5c(c4)N(CCCS(=O)(=O)O)/C(=C/C=C/C4=[N+](CCCC)c6cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c6C4(C)C)C5(C)C)c(OCCCCC#C)c3)C2)cc(OCCCCC#C)c1CCCCC(=O)CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.
What is the InChIKey of (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?
The InChIKey is VEVGDADQEMFVQB-NPQBSPJRSA-Q. The full InChI is InChI=1S/C193H238N10O65S15/c1-19-26-33-46-89-259-160-112-131(113-161(260-90-47-34-27-20-2)144(160)67-42-41-66-137(204)65-40-39-45-84-198-153-79-77-142-147(121-140(280(247,248)249)127-166(142)282(253,254)255)174(153)188(8,9)168(198)75-54-76-173-193(18,81-56-99-269(214,215)216)179-148-122-141(281(250,251)252)128-167(283(256,257)258)143(148)78-80-154(179)199(173)85-57-100-270(217,218)219)181(207)195-134-118-135(196-182(208)132-114-162(261-91-48-35-28-21-3)145(163(115-132)262-92-49-36-29-22-4)68-43-44-70-159(205)129-108-149(184(210)265-95-61-104-274(229,230)231)175-155(110-129)201(86-58-101-271(220,221)222)170(189(175,10)11)72-53-74-172-192(16,17)178-152(187(213)268-98-64-107-277(238,239)240)124-139(279(244,245)246)126-158(178)203(172)88-60-103-273(226,227)228)120-136(119-134)197-183(209)133-116-164(263-93-50-37-30-23-5)146(165(117-133)264-94-51-38-31-24-6)69-55-82-194-180(206)130-109-150(185(211)266-96-62-105-275(232,233)234)176-156(111-130)202(87-59-102-272(223,224)225)171(190(176,12)13)73-52-71-169-191(14,15)177-151(186(212)267-97-63-106-276(235,236)237)123-138(278(241,242)243)125-157(177)200(169)83-32-25-7/h1-6,52-54,71-80,108-117,121-128,134-136H,25-51,55-70,81-107,118-120H2,7-18H3,(H16-3,194,195,196,197,206,207,208,209,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258)/p+3/t134-,135+,136-,193?/m0/s1.
What are the key properties of (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?
(2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid has a molecular weight of 4222.06 g/mol, XLogP of 25.09, 113 rotatable bonds, 19 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[10-[4-[[(1S,3S,5R)-3-[[4-[3-[[(2E)-2-[(E)-3-[1-butyl-3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indole-6-carbonyl]amino]propyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]-5-[[4-[5-[(2E)-2-[(E)-3-[3,3-dimethyl-6-sulfo-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-6-yl]-5-oxopentyl]-3,5-bis(hex-5-ynoxy)benzoyl]amino]cyclohexyl]carbamoyl]-2,6-bis(hex-5-ynoxy)phenyl]-6-oxodecyl]-1,1-dimethyl-2-[(E)-3-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 148776659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).