undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide

C172H191N10Na11O40P2S6+2 — CID 158635878

IUPACundecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2cc[c-]cc2C1(C)C.CC(C=CC=C1N(CCC(=O)[O-])c2ccc(C)cc2C1(C)C)=CC=CC1=[N+](CCC(=O)[O-])c2ccc(P(=O)([O-])[O-])cc2C1(C)C.CC(C=CC=C1N(CCCCC(=O)O)c2ccc(C)cc2C1(C)C)=CC=CC1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)N2CC(=O)O.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCC(=O)[O-])c3ccc(P(=O)([O-])[O-])cc3C1(C)C)N2CCC(=O)[O-].O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H48N2O7S.C35H41N2O7P.C34H39N2O7P.C32H38N2O9S3.C32H34N2O7S.11Na.O3S/c1-27(13-11-15-34-38(3,4)30-25-28(2)19-21-32(30)40(34)23-9-7-17-36(42)43)14-12-16-35-39(5,6)31-26-29(49(46,47)48)20-22-33(31)41(35)24-10-8-18-37(44)45;1-23(9-7-11-30-34(3,4)26-21-24(2)13-15-28(26)36(30)19-17-32(38)39)10-8-12-31-35(5,6)27-22-25(45(42,43)44)14-16-29(27)37(31)20-18-33(40)41;1-23-13-15-27-25(21-23)33(2,3)29(35(27)19-17-31(37)38)11-9-7-6-8-10-12-30-34(4,5)26-22-24(44(41,42)43)14-16-28(26)36(30)20-18-32(39)40;1-23(10-8-14-29-31(2,3)25-12-6-7-13-27(25)33(29)18-20-44(35,36)37)11-9-15-30-32(4,5)26-22-24(46(41,42)43)16-17-28(26)34(30)19-21-45(38,39)40;1-21-13-15-25-23(17-21)31(2,3)27(33(25)19-29(35)36)11-9-7-6-8-10-12-28-32(4,5)24-18-22(42(39,40)41)14-16-26(24)34(28)20-30(37)38;;;;;;;;;;;;1-4(2)3/h11-16,19-22,25-26H,7-10,17-18,23-24H2,1-6H3,(H2-,42,43,44,45,46,47,48);7-16,21-22H,17-20H2,1-6H3,(H3-,38,39,40,41,42,43,44);6-16,21-22H,17-20H2,1-5H3,(H3-,37,38,39,40,41,42,43);7-17,22H,18-21H2,1-5H3,(H,35,36,37)(H,38,39,40)(H,41,42,43);6-18H,19-20H2,1-5H3,(H2-,35,36,37,38,39,40,41);;;;;;;;;;;;/q;;;;;11*+1;/p-9
InChIKeyOOJFGDHCCJQEEL-UHFFFAOYSA-E
MW3545.69 g/mol
LogP-14.57
Rot. Bonds57

About undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide

undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide (PubChem CID 158635878) has the molecular formula C172H191N10Na11O40P2S6+2 and a molecular weight of 3545.69 g/mol. Its IUPAC name is undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide.

Molecular Properties

Compound Nameundecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide
PubChem CID158635878
Molecular FormulaC172H191N10Na11O40P2S6+2
Molecular Weight3545.69 g/mol
Exact Mass3542.99
IUPAC Nameundecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2cc[c-]cc2C1(C)C.CC(C=CC=C1N(CCC(=O)[O-])c2ccc(C)cc2C1(C)C)=CC=CC1=[N+](CCC(=O)[O-])c2ccc(P(=O)([O-])[O-])cc2C1(C)C.CC(C=CC=C1N(CCCCC(=O)O)c2ccc(C)cc2C1(C)C)=CC=CC1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)N2CC(=O)O.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCC(=O)[O-])c3ccc(P(=O)([O-])[O-])cc3C1(C)C)N2CCC(=O)[O-].O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H48N2O7S.C35H41N2O7P.C34H39N2O7P.C32H38N2O9S3.C32H34N2O7S.11Na.O3S/c1-27(13-11-15-34-38(3,4)30-25-28(2)19-21-32(30)40(34)23-9-7-17-36(42)43)14-12-16-35-39(5,6)31-26-29(49(46,47)48)20-22-33(31)41(35)24-10-8-18-37(44)45;1-23(9-7-11-30-34(3,4)26-21-24(2)13-15-28(26)36(30)19-17-32(38)39)10-8-12-31-35(5,6)27-22-25(45(42,43)44)14-16-29(27)37(31)20-18-33(40)41;1-23-13-15-27-25(21-23)33(2,3)29(35(27)19-17-31(37)38)11-9-7-6-8-10-12-30-34(4,5)26-22-24(44(41,42)43)14-16-28(26)36(30)20-18-32(39)40;1-23(10-8-14-29-31(2,3)25-12-6-7-13-27(25)33(29)18-20-44(35,36)37)11-9-15-30-32(4,5)26-22-24(46(41,42)43)16-17-28(26)34(30)19-21-45(38,39)40;1-21-13-15-25-23(17-21)31(2,3)27(33(25)19-29(35)36)11-9-7-6-8-10-12-28-32(4,5)24-18-22(42(39,40)41)14-16-26(24)34(28)20-30(37)38;;;;;;;;;;;;1-4(2)3/h11-16,19-22,25-26H,7-10,17-18,23-24H2,1-6H3,(H2-,42,43,44,45,46,47,48);7-16,21-22H,17-20H2,1-6H3,(H3-,38,39,40,41,42,43,44);6-16,21-22H,17-20H2,1-5H3,(H3-,37,38,39,40,41,42,43);7-17,22H,18-21H2,1-5H3,(H,35,36,37)(H,38,39,40)(H,41,42,43);6-18H,19-20H2,1-5H3,(H2-,35,36,37,38,39,40,41);;;;;;;;;;;;/q;;;;;11*+1;/p-9
InChIKeyOOJFGDHCCJQEEL-UHFFFAOYSA-E
XLogP-14.57
TPSA804.56 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds57
Heavy Atoms241
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003545.69
LogP ≤ 5-14.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Analyze undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide with MolForge

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Related Compounds

trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 73427367
trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate
CID 58174627
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 160662109
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 162044711
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 118987355

Frequently Asked Questions

What is the IUPAC name of undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide?
The IUPAC name of undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide (CID 158635878) is undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide.
What is the SMILES notation for undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide?
The canonical SMILES for undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide is CC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2cc[c-]cc2C1(C)C.CC(C=CC=C1N(CCC(=O)[O-])c2ccc(C)cc2C1(C)C)=CC=CC1=[N+](CCC(=O)[O-])c2ccc(P(=O)([O-])[O-])cc2C1(C)C.CC(C=CC=C1N(CCCCC(=O)O)c2ccc(C)cc2C1(C)C)=CC=CC1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)N2CC(=O)O.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCC(=O)[O-])c3ccc(P(=O)([O-])[O-])cc3C1(C)C)N2CCC(=O)[O-].O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide?
The InChIKey is OOJFGDHCCJQEEL-UHFFFAOYSA-E. The full InChI is InChI=1S/C39H48N2O7S.C35H41N2O7P.C34H39N2O7P.C32H38N2O9S3.C32H34N2O7S.11Na.O3S/c1-27(13-11-15-34-38(3,4)30-25-28(2)19-21-32(30)40(34)23-9-7-17-36(42)43)14-12-16-35-39(5,6)31-26-29(49(46,47)48)20-22-33(31)41(35)24-10-8-18-37(44)45;1-23(9-7-11-30-34(3,4)26-21-24(2)13-15-28(26)36(30)19-17-32(38)39)10-8-12-31-35(5,6)27-22-25(45(42,43)44)14-16-29(27)37(31)20-18-33(40)41;1-23-13-15-27-25(21-23)33(2,3)29(35(27)19-17-31(37)38)11-9-7-6-8-10-12-30-34(4,5)26-22-24(44(41,42)43)14-16-28(26)36(30)20-18-32(39)40;1-23(10-8-14-29-31(2,3)25-12-6-7-13-27(25)33(29)18-20-44(35,36)37)11-9-15-30-32(4,5)26-22-24(46(41,42)43)16-17-28(26)34(30)19-21-45(38,39)40;1-21-13-15-25-23(17-21)31(2,3)27(33(25)19-29(35)36)11-9-7-6-8-10-12-28-32(4,5)24-18-22(42(39,40)41)14-16-26(24)34(28)20-30(37)38;;;;;;;;;;;;1-4(2)3/h11-16,19-22,25-26H,7-10,17-18,23-24H2,1-6H3,(H2-,42,43,44,45,46,47,48);7-16,21-22H,17-20H2,1-6H3,(H3-,38,39,40,41,42,43,44);6-16,21-22H,17-20H2,1-5H3,(H3-,37,38,39,40,41,42,43);7-17,22H,18-21H2,1-5H3,(H,35,36,37)(H,38,39,40)(H,41,42,43);6-18H,19-20H2,1-5H3,(H2-,35,36,37,38,39,40,41);;;;;;;;;;;;/q;;;;;11*+1;/p-9.
What are the key properties of undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide?
undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide has a molecular weight of 3545.69 g/mol, XLogP of -14.57, 57 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 158635878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).