6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid

C34H44N2O12S3 — CID 89344596

IUPAC6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)/C(=C\C=C\C=C\C2(O)N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C34H44N2O12S3/c1-32(2)27-23-25(51(46,47)48)15-17-29(27)36(20-10-11-21-49(40,41)42)34(32,39)19-9-4-6-12-30-33(3,18-8-5-7-13-31(37)38)26-22-24(50(43,44)45)14-16-28(26)35-30/h4,6,9,12,14-17,19,22-23,35,39H,5,7-8,10-11,13,18,20-21H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b6-4+,19-9+,30-12+
InChIKeyNFHFJYSIRIHNQG-POZMWXQTSA-N
MW768.93 g/mol
LogP5.05
Rot. Bonds16

About 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid (PubChem CID 89344596) has the molecular formula C34H44N2O12S3 and a molecular weight of 768.93 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
PubChem CID89344596
Molecular FormulaC34H44N2O12S3
Molecular Weight768.93 g/mol
Exact Mass768.21
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)/C(=C\C=C\C=C\C2(O)N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C34H44N2O12S3/c1-32(2)27-23-25(51(46,47)48)15-17-29(27)36(20-10-11-21-49(40,41)42)34(32,39)19-9-4-6-12-30-33(3,18-8-5-7-13-31(37)38)26-22-24(50(43,44)45)14-16-28(26)35-30/h4,6,9,12,14-17,19,22-23,35,39H,5,7-8,10-11,13,18,20-21H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b6-4+,19-9+,30-12+
InChIKeyNFHFJYSIRIHNQG-POZMWXQTSA-N
XLogP5.05
TPSA235.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.93
LogP ≤ 55.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

Analyze 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid with MolForge

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Related Compounds

6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
CID 141383564
6-[2-[(1E,3E,5E,7E)-7-[1-ethyl-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-hydroxy-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 135161628
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
CID 74412292
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-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123313211
trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
CID 169424194
9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid
CID 163473089
7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid
CID 59894135
6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123952892
6-[2-[5-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 76532001
6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 122625960

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid (CID 89344596) is 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid is CC1(CCCCCC(=O)O)/C(=C\C=C\C=C\C2(O)N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The InChIKey is NFHFJYSIRIHNQG-POZMWXQTSA-N. The full InChI is InChI=1S/C34H44N2O12S3/c1-32(2)27-23-25(51(46,47)48)15-17-29(27)36(20-10-11-21-49(40,41)42)34(32,39)19-9-4-6-12-30-33(3,18-8-5-7-13-31(37)38)26-22-24(50(43,44)45)14-16-28(26)35-30/h4,6,9,12,14-17,19,22-23,35,39H,5,7-8,10-11,13,18,20-21H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b6-4+,19-9+,30-12+.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid has a molecular weight of 768.93 g/mol, XLogP of 5.05, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid is sourced from PubChem (CID 89344596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).