(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

C32H39N2O14S4+ — CID 129313966

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-1-(3-sulfopropyl)indole-4-carboxylic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cccc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C32H38N2O14S4/c1-31(2)23-19-21(51(43,44)45)20-25(52(46,47)48)29(23)34(16-10-18-50(40,41)42)26(31)13-6-5-7-14-27-32(3,4)28-22(30(35)36)11-8-12-24(28)33(27)15-9-17-49(37,38)39/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3,(H4-,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyBZRODKDXVGLKJI-UHFFFAOYSA-O
MW803.93 g/mol
LogP3.60
Rot. Bonds14

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-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-1-(3-sulfopropyl)indole-4-carboxylic acid (PubChem CID 129313966) has the molecular formula C32H39N2O14S4+ and a molecular weight of 803.93 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-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-1-(3-sulfopropyl)indole-4-carboxylic acid
PubChem CID129313966
Molecular FormulaC32H39N2O14S4+
Molecular Weight803.93 g/mol
Exact Mass803.13
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-1-(3-sulfopropyl)indole-4-carboxylic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cccc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C32H38N2O14S4/c1-31(2)23-19-21(51(43,44)45)20-25(52(46,47)48)29(23)34(16-10-18-50(40,41)42)26(31)13-6-5-7-14-27-32(3,4)28-22(30(35)36)11-8-12-24(28)33(27)15-9-17-49(37,38)39/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3,(H4-,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyBZRODKDXVGLKJI-UHFFFAOYSA-O
XLogP3.60
TPSA261.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.93
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129314045
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
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-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
(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
(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
CID 176555540
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
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
(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-[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
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187

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-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-1-(3-sulfopropyl)indole-4-carboxylic acid (CID 129313966) 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-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-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-1-(3-sulfopropyl)indole-4-carboxylic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cccc(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-1-(3-sulfopropyl)indole-4-carboxylic acid?
The InChIKey is BZRODKDXVGLKJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N2O14S4/c1-31(2)23-19-21(51(43,44)45)20-25(52(46,47)48)29(23)34(16-10-18-50(40,41)42)26(31)13-6-5-7-14-27-32(3,4)28-22(30(35)36)11-8-12-24(28)33(27)15-9-17-49(37,38)39/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3,(H4-,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/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-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-1-(3-sulfopropyl)indole-4-carboxylic acid has a molecular weight of 803.93 g/mol, XLogP of 3.60, 14 rotatable bonds, 5 hydrogen bond donors, and 10 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-1-(3-sulfopropyl)indole-4-carboxylic acid is sourced from PubChem (CID 129313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).