2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid

C35H53N2O12S2Si2+ — CID 75112413

IUPAC2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid
SMILESCO[Si](CCCN1C(=CC=CC2=[N+](CCC[Si](OC)(OC)OC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)(OC)OC
InChIInChI=1S/C35H52N2O12S2Si2/c1-34(2)28-24-26(50(38,39)40)16-18-30(28)36(20-12-22-52(44-5,45-6)46-7)32(34)14-11-15-33-35(3,4)29-25-27(51(41,42)43)17-19-31(29)37(33)21-13-23-53(47-8,48-9)49-10/h11,14-19,24-25H,12-13,20-23H2,1-10H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyIVIDDLXCUASRJO-UHFFFAOYSA-O
MW814.12 g/mol
LogP5.33
Rot. Bonds18

About 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid

2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid (PubChem CID 75112413) has the molecular formula C35H53N2O12S2Si2+ and a molecular weight of 814.12 g/mol. Its IUPAC name is 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid
PubChem CID75112413
Molecular FormulaC35H53N2O12S2Si2+
Molecular Weight814.12 g/mol
Exact Mass813.26
IUPAC Name2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid
SMILESCO[Si](CCCN1C(=CC=CC2=[N+](CCC[Si](OC)(OC)OC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)(OC)OC
InChIInChI=1S/C35H52N2O12S2Si2/c1-34(2)28-24-26(50(38,39)40)16-18-30(28)36(20-12-22-52(44-5,45-6)46-7)32(34)14-11-15-33-35(3,4)29-25-27(51(41,42)43)17-19-31(29)37(33)21-13-23-53(47-8,48-9)49-10/h11,14-19,24-25H,12-13,20-23H2,1-10H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyIVIDDLXCUASRJO-UHFFFAOYSA-O
XLogP5.33
TPSA170.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.12
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
(2E)-1-(3-acetylsulfanylpropyl)-2-[(2E,4E)-5-[1-(3-acetylsulfanylpropyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 10147246
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
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 73006229
(2Z)-1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[(E)-3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 11557118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid?
The IUPAC name of 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid (CID 75112413) is 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid.
What is the SMILES notation for 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid?
The canonical SMILES for 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid is CO[Si](CCCN1C(=CC=CC2=[N+](CCC[Si](OC)(OC)OC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)(OC)OC.
What is the InChIKey of 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid?
The InChIKey is IVIDDLXCUASRJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H52N2O12S2Si2/c1-34(2)28-24-26(50(38,39)40)16-18-30(28)36(20-12-22-52(44-5,45-6)46-7)32(34)14-11-15-33-35(3,4)29-25-27(51(41,42)43)17-19-31(29)37(33)21-13-23-53(47-8,48-9)49-10/h11,14-19,24-25H,12-13,20-23H2,1-10H3,(H-,38,39,40,41,42,43)/p+1.
What are the key properties of 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid?
2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid has a molecular weight of 814.12 g/mol, XLogP of 5.33, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid is sourced from PubChem (CID 75112413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).