3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide

C236H308I4N12O19S — CID 158554079

IUPAC3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide
SMILESC=CCC1(CCCCCC)C(=CC=C(C#N)C=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(CC)cc21.CC#CCCC1(CCCCCCCCCCCCCCCCCC)C(/C=C/C(C#N)=C/C=C2/N(CCC(=O)O)c3ccc(OC)cc3C2(CC#CC)CCCCCCCCCCCCCCCCC)=[N+](CCC(=O)O)c2ccc(C)cc21.CCCCC1(Cc2ccccc2)C(=CC=C(C#N)C=Cc2oc3c([n+]2CCC(=O)O)C=CCC3)N(CCC(=O)O)c2ccc3ccccc3c21.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)/C(=C\C=C(C#N)\C=C\C2=[N+](CCC(=O)O)c3ccccc3C2(CCC(C)=O)Cc2ccccc2)N(CCC(=O)O)c2c1ccc1ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C78H109N3O5.C74H109N3O5.C42H41N3O5.C42H45N3O4S.4HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-58-77(57-40-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)70-51-50-67-44-36-37-45-68(67)76(70)81(61-56-75(85)86)72(77)52-48-66(63-79)49-53-73-78(59-54-64(3)82,62-65-42-34-33-35-43-65)69-46-38-39-47-71(69)80(73)60-55-74(83)84;1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-56-74(54-40-13-9-3)65-59-62(5)43-47-67(65)76(57-51-71(78)79)70(74)50-45-63(61-75)44-49-69-73(53-14-10-4,66-60-64(82-6)46-48-68(66)77(69)58-52-72(80)81)55-41-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2;1-2-3-25-42(28-30-11-5-4-6-12-30)37(44(26-23-39(46)47)35-20-19-32-13-7-8-14-33(32)41(35)42)21-17-31(29-43)18-22-38-45(27-24-40(48)49)34-15-9-10-16-36(34)50-38;1-4-7-8-11-25-42(24-5-2)34-28-30(6-3)14-18-35(34)44(26-22-39(46)47)37(42)20-15-31(29-43)16-21-38-45(27-23-40(48)49)36-19-17-32-12-9-10-13-33(32)41(36)50-38;;;;/h33-39,42-53H,4-32,40-41,54-62H2,1-3H3,(H-,83,84,85,86);43-50,59-60H,7-8,11-12,15-42,51-58H2,1-6H3,(H-,78,79,80,81);4-9,11-15,17-22H,2-3,10,16,23-28H2,1H3,(H-,46,47,48,49);5,9-10,12-21,28H,2,4,6-8,11,22-27H2,1,3H3,(H-,46,47,48,49);4*1H
InChIKeyCPIVDAUNJHTKES-UHFFFAOYSA-N
MW4156.81 g/mol
LogP47.05
Rot. Bonds124

About 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide

3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide (PubChem CID 158554079) has the molecular formula C236H308I4N12O19S and a molecular weight of 4156.81 g/mol. Its IUPAC name is 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide.

Molecular Properties

Compound Name3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide
PubChem CID158554079
Molecular FormulaC236H308I4N12O19S
Molecular Weight4156.81 g/mol
Exact Mass4153.94
IUPAC Name3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide
SMILESC=CCC1(CCCCCC)C(=CC=C(C#N)C=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(CC)cc21.CC#CCCC1(CCCCCCCCCCCCCCCCCC)C(/C=C/C(C#N)=C/C=C2/N(CCC(=O)O)c3ccc(OC)cc3C2(CC#CC)CCCCCCCCCCCCCCCCC)=[N+](CCC(=O)O)c2ccc(C)cc21.CCCCC1(Cc2ccccc2)C(=CC=C(C#N)C=Cc2oc3c([n+]2CCC(=O)O)C=CCC3)N(CCC(=O)O)c2ccc3ccccc3c21.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)/C(=C\C=C(C#N)\C=C\C2=[N+](CCC(=O)O)c3ccccc3C2(CCC(C)=O)Cc2ccccc2)N(CCC(=O)O)c2c1ccc1ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C78H109N3O5.C74H109N3O5.C42H41N3O5.C42H45N3O4S.4HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-58-77(57-40-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)70-51-50-67-44-36-37-45-68(67)76(70)81(61-56-75(85)86)72(77)52-48-66(63-79)49-53-73-78(59-54-64(3)82,62-65-42-34-33-35-43-65)69-46-38-39-47-71(69)80(73)60-55-74(83)84;1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-56-74(54-40-13-9-3)65-59-62(5)43-47-67(65)76(57-51-71(78)79)70(74)50-45-63(61-75)44-49-69-73(53-14-10-4,66-60-64(82-6)46-48-68(66)77(69)58-52-72(80)81)55-41-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2;1-2-3-25-42(28-30-11-5-4-6-12-30)37(44(26-23-39(46)47)35-20-19-32-13-7-8-14-33(32)41(35)42)21-17-31(29-43)18-22-38-45(27-24-40(48)49)34-15-9-10-16-36(34)50-38;1-4-7-8-11-25-42(24-5-2)34-28-30(6-3)14-18-35(34)44(26-22-39(46)47)37(42)20-15-31(29-43)16-21-38-45(27-23-40(48)49)36-19-17-32-12-9-10-13-33(32)41(36)50-38;;;;/h33-39,42-53H,4-32,40-41,54-62H2,1-3H3,(H-,83,84,85,86);43-50,59-60H,7-8,11-12,15-42,51-58H2,1-6H3,(H-,78,79,80,81);4-9,11-15,17-22H,2-3,10,16,23-28H2,1H3,(H-,46,47,48,49);5,9-10,12-21,28H,2,4,6-8,11,22-27H2,1,3H3,(H-,46,47,48,49);4*1H
InChIKeyCPIVDAUNJHTKES-UHFFFAOYSA-N
XLogP47.05
TPSA459.74 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds124
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004156.81
LogP ≤ 547.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide?
The IUPAC name of 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide (CID 158554079) is 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide.
What is the SMILES notation for 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide?
The canonical SMILES for 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide is C=CCC1(CCCCCC)C(=CC=C(C#N)C=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(CC)cc21.CC#CCCC1(CCCCCCCCCCCCCCCCCC)C(/C=C/C(C#N)=C/C=C2/N(CCC(=O)O)c3ccc(OC)cc3C2(CC#CC)CCCCCCCCCCCCCCCCC)=[N+](CCC(=O)O)c2ccc(C)cc21.CCCCC1(Cc2ccccc2)C(=CC=C(C#N)C=Cc2oc3c([n+]2CCC(=O)O)C=CCC3)N(CCC(=O)O)c2ccc3ccccc3c21.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)/C(=C\C=C(C#N)\C=C\C2=[N+](CCC(=O)O)c3ccccc3C2(CCC(C)=O)Cc2ccccc2)N(CCC(=O)O)c2c1ccc1ccccc21.[I-].[I-].[I-].[I-].
What is the InChIKey of 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide?
The InChIKey is CPIVDAUNJHTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H109N3O5.C74H109N3O5.C42H41N3O5.C42H45N3O4S.4HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-58-77(57-40-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)70-51-50-67-44-36-37-45-68(67)76(70)81(61-56-75(85)86)72(77)52-48-66(63-79)49-53-73-78(59-54-64(3)82,62-65-42-34-33-35-43-65)69-46-38-39-47-71(69)80(73)60-55-74(83)84;1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-56-74(54-40-13-9-3)65-59-62(5)43-47-67(65)76(57-51-71(78)79)70(74)50-45-63(61-75)44-49-69-73(53-14-10-4,66-60-64(82-6)46-48-68(66)77(69)58-52-72(80)81)55-41-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2;1-2-3-25-42(28-30-11-5-4-6-12-30)37(44(26-23-39(46)47)35-20-19-32-13-7-8-14-33(32)41(35)42)21-17-31(29-43)18-22-38-45(27-24-40(48)49)34-15-9-10-16-36(34)50-38;1-4-7-8-11-25-42(24-5-2)34-28-30(6-3)14-18-35(34)44(26-22-39(46)47)37(42)20-15-31(29-43)16-21-38-45(27-23-40(48)49)36-19-17-32-12-9-10-13-33(32)41(36)50-38;;;;/h33-39,42-53H,4-32,40-41,54-62H2,1-3H3,(H-,83,84,85,86);43-50,59-60H,7-8,11-12,15-42,51-58H2,1-6H3,(H-,78,79,80,81);4-9,11-15,17-22H,2-3,10,16,23-28H2,1H3,(H-,46,47,48,49);5,9-10,12-21,28H,2,4,6-8,11,22-27H2,1,3H3,(H-,46,47,48,49);4*1H.
What are the key properties of 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide?
3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide has a molecular weight of 4156.81 g/mol, XLogP of 47.05, 124 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-1-butyl-2-[5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2Z,4E)-5-[3-benzyl-1-(2-carboxyethyl)-3-(3-oxobutyl)indol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-3-octadecylbenzo[g]indol-1-yl]propanoic acid;3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[1-(2-carboxyethyl)-5-methyl-3-octadecyl-3-pent-3-ynylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3-heptadecyl-5-methoxyindol-1-yl]propanoic acid;3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid;tetraiodide is sourced from PubChem (CID 158554079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).