6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid

C62H75N8O27S9+ — CID 121285208

IUPAC6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid
SMILESCC1(CCCS(=O)(=O)O)C(/C=C/C=C2/N(CCCCCC(=O)O)c3c(cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)c4sccc34)C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2c1cc(-c1cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1)c1sccc21
InChIInChI=1S/C62H74N8O27S9/c1-61(15-7-25-100(77,78)79)44-36-42(38-32-46(57(73)63-17-28-103(86,87)88)67-47(33-38)58(74)64-18-29-104(89,90)91)55-40(13-23-98-55)53(44)69(21-5-3-4-12-52(71)72)50(61)10-6-11-51-62(2,16-8-26-101(80,81)82)45-37-43(56-41(14-24-99-56)54(45)70(51)22-9-27-102(83,84)85)39-34-48(59(75)65-19-30-105(92,93)94)68-49(35-39)60(76)66-20-31-106(95,96)97/h6,10-11,13-14,23-24,32-37H,3-5,7-9,12,15-22,25-31H2,1-2H3,(H11-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1
InChIKeyUFQILPYRHQENIM-UHFFFAOYSA-O
MW1652.91 g/mol
LogP4.54
Rot. Bonds38

About 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid

6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid (PubChem CID 121285208) has the molecular formula C62H75N8O27S9+ and a molecular weight of 1652.91 g/mol. Its IUPAC name is 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid
PubChem CID121285208
Molecular FormulaC62H75N8O27S9+
Molecular Weight1652.91 g/mol
Exact Mass1651.22
IUPAC Name6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid
SMILESCC1(CCCS(=O)(=O)O)C(/C=C/C=C2/N(CCCCCC(=O)O)c3c(cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)c4sccc34)C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2c1cc(-c1cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1)c1sccc21
InChIInChI=1S/C62H74N8O27S9/c1-61(15-7-25-100(77,78)79)44-36-42(38-32-46(57(73)63-17-28-103(86,87)88)67-47(33-38)58(74)64-18-29-104(89,90)91)55-40(13-23-98-55)53(44)69(21-5-3-4-12-52(71)72)50(61)10-6-11-51-62(2,16-8-26-101(80,81)82)45-37-43(56-41(14-24-99-56)54(45)70(51)22-9-27-102(83,84)85)39-34-48(59(75)65-19-30-105(92,93)94)68-49(35-39)60(76)66-20-31-106(95,96)97/h6,10-11,13-14,23-24,32-37H,3-5,7-9,12,15-22,25-31H2,1-2H3,(H11-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1
InChIKeyUFQILPYRHQENIM-UHFFFAOYSA-O
XLogP4.54
TPSA566.32 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.91
LogP ≤ 54.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 155049537
3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
CID 140709888
3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid
CID 90005979
3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
CID 161230332
6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 123846394
6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
CID 137198637
bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)
CID 159723738
6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-5-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-5-sulfobenzo[e]indol-3-yl]hexanoic acid
CID 129163981
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-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 87066368
3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate
CID 140695105
6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 122625956

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid (CID 121285208) is 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid is CC1(CCCS(=O)(=O)O)C(/C=C/C=C2/N(CCCCCC(=O)O)c3c(cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)c4sccc34)C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2c1cc(-c1cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1)c1sccc21.
What is the InChIKey of 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid?
The InChIKey is UFQILPYRHQENIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H74N8O27S9/c1-61(15-7-25-100(77,78)79)44-36-42(38-32-46(57(73)63-17-28-103(86,87)88)67-47(33-38)58(74)64-18-29-104(89,90)91)55-40(13-23-98-55)53(44)69(21-5-3-4-12-52(71)72)50(61)10-6-11-51-62(2,16-8-26-101(80,81)82)45-37-43(56-41(14-24-99-56)54(45)70(51)22-9-27-102(83,84)85)39-34-48(59(75)65-19-30-105(92,93)94)68-49(35-39)60(76)66-20-31-106(95,96)97/h6,10-11,13-14,23-24,32-37H,3-5,7-9,12,15-22,25-31H2,1-2H3,(H11-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1.
What are the key properties of 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid?
6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid has a molecular weight of 1652.91 g/mol, XLogP of 4.54, 38 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid is sourced from PubChem (CID 121285208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).