6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid

C35H46N2O8S2 — CID 141316677

IUPAC6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid
SMILESCCN1c2ccc(S(=O)(=O)O)cc2C(C)(C)C1/C=C/C=C/C=C/C=C1/N(CCCCCC(=O)O)C2=CC=C(S(=O)(=O)O)CC2C1(C)C
InChIInChI=1S/C35H46N2O8S2/c1-6-36-29-20-18-25(46(40,41)42)23-27(29)34(2,3)31(36)15-11-8-7-9-12-16-32-35(4,5)28-24-26(47(43,44)45)19-21-30(28)37(32)22-14-10-13-17-33(38)39/h7-9,11-12,15-16,18-21,23,28,31H,6,10,13-14,17,22,24H2,1-5H3,(H,38,39)(H,40,41,42)(H,43,44,45)/b8-7+,12-9+,15-11+,32-16+
InChIKeyNHFDJSPGARPXKP-DVUOFFRMSA-N
MW686.89 g/mol
LogP6.63
Rot. Bonds13

About 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid (PubChem CID 141316677) has the molecular formula C35H46N2O8S2 and a molecular weight of 686.89 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid
PubChem CID141316677
Molecular FormulaC35H46N2O8S2
Molecular Weight686.89 g/mol
Exact Mass686.27
IUPAC Name6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid
SMILESCCN1c2ccc(S(=O)(=O)O)cc2C(C)(C)C1/C=C/C=C/C=C/C=C1/N(CCCCCC(=O)O)C2=CC=C(S(=O)(=O)O)CC2C1(C)C
InChIInChI=1S/C35H46N2O8S2/c1-6-36-29-20-18-25(46(40,41)42)23-27(29)34(2,3)31(36)15-11-8-7-9-12-16-32-35(4,5)28-24-26(47(43,44)45)19-21-30(28)37(32)22-14-10-13-17-33(38)39/h7-9,11-12,15-16,18-21,23,28,31H,6,10,13-14,17,22,24H2,1-5H3,(H,38,39)(H,40,41,42)(H,43,44,45)/b8-7+,12-9+,15-11+,32-16+
InChIKeyNHFDJSPGARPXKP-DVUOFFRMSA-N
XLogP6.63
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 129078492
6-[(2Z)-2-[(2E,4E)-5-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-nitro-2H-indol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 22609052
2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid
CID 145140606
6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 87581025
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
(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
6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid
CID 76652540
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
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90243218

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid (CID 141316677) is 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid is CCN1c2ccc(S(=O)(=O)O)cc2C(C)(C)C1/C=C/C=C/C=C/C=C1/N(CCCCCC(=O)O)C2=CC=C(S(=O)(=O)O)CC2C1(C)C.
What is the InChIKey of 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid?
The InChIKey is NHFDJSPGARPXKP-DVUOFFRMSA-N. The full InChI is InChI=1S/C35H46N2O8S2/c1-6-36-29-20-18-25(46(40,41)42)23-27(29)34(2,3)31(36)15-11-8-7-9-12-16-32-35(4,5)28-24-26(47(43,44)45)19-21-30(28)37(32)22-14-10-13-17-33(38)39/h7-9,11-12,15-16,18-21,23,28,31H,6,10,13-14,17,22,24H2,1-5H3,(H,38,39)(H,40,41,42)(H,43,44,45)/b8-7+,12-9+,15-11+,32-16+.
What are the key properties of 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid has a molecular weight of 686.89 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid is sourced from PubChem (CID 141316677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).