(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid

C32H39N2O17S5+ — CID 129314045

IUPAC(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C32H38N2O17S5/c1-31(2)23-17-21(55(46,47)48)19-25(56(49,50)51)29(23)34(13-9-15-53(40,41)42)26(31)10-6-5-7-11-27-32(3,4)28-22(30(35)36)16-20(54(43,44)45)18-24(28)33(27)12-8-14-52(37,38)39/h5-7,10-11,16-19H,8-9,12-15H2,1-4H3,(H5-,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51)/p+1
InChIKeyMDKGORUZUNNPOI-UHFFFAOYSA-O
MW884.00 g/mol
LogP2.85
Rot. Bonds15

About (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid (PubChem CID 129314045) has the molecular formula C32H39N2O17S5+ and a molecular weight of 884.00 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
PubChem CID129314045
Molecular FormulaC32H39N2O17S5+
Molecular Weight884.00 g/mol
Exact Mass883.08
IUPAC Name(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C32H38N2O17S5/c1-31(2)23-17-21(55(46,47)48)19-25(56(49,50)51)29(23)34(13-9-15-53(40,41)42)26(31)10-6-5-7-11-27-32(3,4)28-22(30(35)36)16-20(54(43,44)45)18-24(28)33(27)12-8-14-52(37,38)39/h5-7,10-11,16-19H,8-9,12-15H2,1-4H3,(H5-,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51)/p+1
InChIKeyMDKGORUZUNNPOI-UHFFFAOYSA-O
XLogP2.85
TPSA315.40 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.00
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313966
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313717
6-[2-[3-[3,3-dimethyl-7-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123423307
(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 56848963
3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)
CID 160681117
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid
CID 10170815
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
6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629533
6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 158168530
(2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid
CID 171764906
(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid
CID 176555543
3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate
CID 140576800

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?
The IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid (CID 129314045) is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid.
What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?
The canonical SMILES for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O.
What is the InChIKey of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?
The InChIKey is MDKGORUZUNNPOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N2O17S5/c1-31(2)23-17-21(55(46,47)48)19-25(56(49,50)51)29(23)34(13-9-15-53(40,41)42)26(31)10-6-5-7-11-27-32(3,4)28-22(30(35)36)16-20(54(43,44)45)18-24(28)33(27)12-8-14-52(37,38)39/h5-7,10-11,16-19H,8-9,12-15H2,1-4H3,(H5-,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51)/p+1.
What are the key properties of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid has a molecular weight of 884.00 g/mol, XLogP of 2.85, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid is sourced from PubChem (CID 129314045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).