tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane

C145H190N14O70S23 — CID 161192027

IUPACtris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane
SMILESCCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)NCC)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cc(S(=O)(=O)NCCS(=O)(=O)O)cc21.CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cccc21.CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cccc21.COC(C)CC(OC)OC.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C47H64N6O17S7.C45H56N4O13S5.C43H54N4O13S5.C7H16O3.3CO2.6O3S/c1-8-11-12-23-52-38-19-17-34-37(29-33(31-40(34)76(67,68)49-10-3)75(65,66)50-21-26-72(57,58)59)44(38)46(4,5)42(52)15-13-16-43-47(6,7)45-36-28-32(74(63,64)48-9-2)30-41(77(69,70)51-22-27-73(60,61)62)35(36)18-20-39(45)53(43)24-14-25-71(54,55)56;1-7-9-13-25-48-36-22-20-32-34(16-14-17-38(32)65(56,57)46-8-2)42(36)44(3,4)40(48)18-11-10-12-19-41-45(5,6)43-35-29-31(67(60,61)62)30-39(66(58,59)47-24-28-64(53,54)55)33(35)21-23-37(43)49(41)26-15-27-63(50,51)52;1-7-9-10-23-46-34-20-18-30-32(14-11-15-36(30)63(54,55)44-8-2)40(34)42(3,4)38(46)16-12-17-39-43(5,6)41-33-27-29(65(58,59)60)28-37(64(56,57)45-22-26-62(51,52)53)31(33)19-21-35(41)47(39)24-13-25-61(48,49)50;1-6(8-2)5-7(9-3)10-4;3*2-1-3;6*1-4(2)3/h13,15-20,28-31,48-51H,8-12,14,21-27H2,1-7H3,(H2-,54,55,56,57,58,59,60,61,62);10-12,14,16-23,29-30,46-47H,7-9,13,15,24-28H2,1-6H3,(H2-,50,51,52,53,54,55,60,61,62);11-12,14-21,27-28,44-45H,7-10,13,22-26H2,1-6H3,(H2-,48,49,50,51,52,53,58,59,60);6-7H,5H2,1-4H3;;;;;;;;;
InChIKeyWLNPONBFNUBCLK-UHFFFAOYSA-N
MW3986.68 g/mol
LogP8.36
Rot. Bonds70

About tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane

tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane (PubChem CID 161192027) has the molecular formula C145H190N14O70S23 and a molecular weight of 3986.68 g/mol. Its IUPAC name is tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane.

Molecular Properties

Compound Nametris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane
PubChem CID161192027
Molecular FormulaC145H190N14O70S23
Molecular Weight3986.68 g/mol
Exact Mass3982.53
IUPAC Nametris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane
SMILESCCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)NCC)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cc(S(=O)(=O)NCCS(=O)(=O)O)cc21.CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cccc21.CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cccc21.COC(C)CC(OC)OC.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C47H64N6O17S7.C45H56N4O13S5.C43H54N4O13S5.C7H16O3.3CO2.6O3S/c1-8-11-12-23-52-38-19-17-34-37(29-33(31-40(34)76(67,68)49-10-3)75(65,66)50-21-26-72(57,58)59)44(38)46(4,5)42(52)15-13-16-43-47(6,7)45-36-28-32(74(63,64)48-9-2)30-41(77(69,70)51-22-27-73(60,61)62)35(36)18-20-39(45)53(43)24-14-25-71(54,55)56;1-7-9-13-25-48-36-22-20-32-34(16-14-17-38(32)65(56,57)46-8-2)42(36)44(3,4)40(48)18-11-10-12-19-41-45(5,6)43-35-29-31(67(60,61)62)30-39(66(58,59)47-24-28-64(53,54)55)33(35)21-23-37(43)49(41)26-15-27-63(50,51)52;1-7-9-10-23-46-34-20-18-30-32(14-11-15-36(30)63(54,55)44-8-2)40(34)42(3,4)38(46)16-12-17-39-43(5,6)41-33-27-29(65(58,59)60)28-37(64(56,57)45-22-26-62(51,52)53)31(33)19-21-35(41)47(39)24-13-25-61(48,49)50;1-6(8-2)5-7(9-3)10-4;3*2-1-3;6*1-4(2)3/h13,15-20,28-31,48-51H,8-12,14,21-27H2,1-7H3,(H2-,54,55,56,57,58,59,60,61,62);10-12,14,16-23,29-30,46-47H,7-9,13,15,24-28H2,1-6H3,(H2-,50,51,52,53,54,55,60,61,62);11-12,14-21,27-28,44-45H,7-10,13,22-26H2,1-6H3,(H2-,48,49,50,51,52,53,58,59,60);6-7H,5H2,1-4H3;;;;;;;;;
InChIKeyWLNPONBFNUBCLK-UHFFFAOYSA-N
XLogP8.36
TPSA1323.30 Ų
H-Bond Donors14
H-Bond Acceptors67
Rotatable Bonds70
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003986.68
LogP ≤ 58.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1067

Analyze tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane with MolForge

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Related Compounds

CID 58331087
CID 58331087
3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane
CID 159545080
CID 166600377
CID 166600377
3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 153489398
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 89412681
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
CID 176555540
2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 16667067
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
CID 138112815
6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123524058

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane?
The IUPAC name of tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane (CID 161192027) is tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane.
What is the SMILES notation for tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane?
The canonical SMILES for tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane is CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)NCC)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cc(S(=O)(=O)NCCS(=O)(=O)O)cc21.CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cccc21.CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)NCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)NCC)cccc21.COC(C)CC(OC)OC.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane?
The InChIKey is WLNPONBFNUBCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N6O17S7.C45H56N4O13S5.C43H54N4O13S5.C7H16O3.3CO2.6O3S/c1-8-11-12-23-52-38-19-17-34-37(29-33(31-40(34)76(67,68)49-10-3)75(65,66)50-21-26-72(57,58)59)44(38)46(4,5)42(52)15-13-16-43-47(6,7)45-36-28-32(74(63,64)48-9-2)30-41(77(69,70)51-22-27-73(60,61)62)35(36)18-20-39(45)53(43)24-14-25-71(54,55)56;1-7-9-13-25-48-36-22-20-32-34(16-14-17-38(32)65(56,57)46-8-2)42(36)44(3,4)40(48)18-11-10-12-19-41-45(5,6)43-35-29-31(67(60,61)62)30-39(66(58,59)47-24-28-64(53,54)55)33(35)21-23-37(43)49(41)26-15-27-63(50,51)52;1-7-9-10-23-46-34-20-18-30-32(14-11-15-36(30)63(54,55)44-8-2)40(34)42(3,4)38(46)16-12-17-39-43(5,6)41-33-27-29(65(58,59)60)28-37(64(56,57)45-22-26-62(51,52)53)31(33)19-21-35(41)47(39)24-13-25-61(48,49)50;1-6(8-2)5-7(9-3)10-4;3*2-1-3;6*1-4(2)3/h13,15-20,28-31,48-51H,8-12,14,21-27H2,1-7H3,(H2-,54,55,56,57,58,59,60,61,62);10-12,14,16-23,29-30,46-47H,7-9,13,15,24-28H2,1-6H3,(H2-,50,51,52,53,54,55,60,61,62);11-12,14-21,27-28,44-45H,7-10,13,22-26H2,1-6H3,(H2-,48,49,50,51,52,53,58,59,60);6-7H,5H2,1-4H3;;;;;;;;;.
What are the key properties of tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane?
tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane has a molecular weight of 3986.68 g/mol, XLogP of 8.36, 70 rotatable bonds, 14 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);3-[2-[(1E,3E,5E)-5-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-8-sulfo-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[8-(ethylsulfamoyl)-2-[(E,3E)-3-[6-(ethylsulfamoyl)-1,1-dimethyl-3-pentyl-8-(2-sulfoethylsulfamoyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6-(2-sulfoethylsulfamoyl)benzo[e]indol-3-ium-3-yl]propane-1-sulfonate;hexakis(sulfur trioxide);1,1,3-trimethoxybutane is sourced from PubChem (CID 161192027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).