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

C37H42N2O11S3 — CID 129078492

IUPAC6-[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
SMILESCC1(C)/C(=C\C=C\C=C\C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(c2cccc(S(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C37H42N2O11S3/c1-36(2)29-23-27(52(45,46)47)17-19-31(29)38(21-10-6-9-16-35(40)41)33(36)14-7-5-8-15-34-37(3,4)30-24-28(53(48,49)50)18-20-32(30)39(34)25-12-11-13-26(22-25)51(42,43)44/h5,7-8,11-15,17-20,22-24,33H,6,9-10,16,21H2,1-4H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b8-5+,14-7+,34-15+
InChIKeyPEHSGHWMBNIVAG-BBNOAEIYSA-N
MW786.95 g/mol
LogP6.66
Rot. Bonds13

About 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

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 (PubChem CID 129078492) has the molecular formula C37H42N2O11S3 and a molecular weight of 786.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID129078492
Molecular FormulaC37H42N2O11S3
Molecular Weight786.95 g/mol
Exact Mass786.20
IUPAC Name6-[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
SMILESCC1(C)/C(=C\C=C\C=C\C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(c2cccc(S(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C37H42N2O11S3/c1-36(2)29-23-27(52(45,46)47)17-19-31(29)38(21-10-6-9-16-35(40)41)33(36)14-7-5-8-15-34-37(3,4)30-24-28(53(48,49)50)18-20-32(30)39(34)25-12-11-13-26(22-25)51(42,43)44/h5,7-8,11-15,17-20,22-24,33H,6,9-10,16,21H2,1-4H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b8-5+,14-7+,34-15+
InChIKeyPEHSGHWMBNIVAG-BBNOAEIYSA-N
XLogP6.66
TPSA206.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.95
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 87581025
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
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
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-[(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
6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)
CID 71539960
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid
CID 175582095
6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303807
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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)/C(=C\C=C\C=C\C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(c2cccc(S(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is PEHSGHWMBNIVAG-BBNOAEIYSA-N. The full InChI is InChI=1S/C37H42N2O11S3/c1-36(2)29-23-27(52(45,46)47)17-19-31(29)38(21-10-6-9-16-35(40)41)33(36)14-7-5-8-15-34-37(3,4)30-24-28(53(48,49)50)18-20-32(30)39(34)25-12-11-13-26(22-25)51(42,43)44/h5,7-8,11-15,17-20,22-24,33H,6,9-10,16,21H2,1-4H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b8-5+,14-7+,34-15+.
What are the key properties of 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?
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 has a molecular weight of 786.95 g/mol, XLogP of 6.66, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129078492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).