1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol

C27H33N2O2+ — CID 73299972

IUPAC1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
SMILESCCN1C(=CC=CC2=[N+](CC)c3ccc(O)cc3C2(C)C)C(C)(C)c2cc(O)ccc21
InChIInChI=1S/C27H32N2O2/c1-7-28-22-14-12-18(30)16-20(22)26(3,4)24(28)10-9-11-25-27(5,6)21-17-19(31)13-15-23(21)29(25)8-2/h9-17H,7-8H2,1-6H3,(H-,30,31)/p+1
InChIKeyUIHAFBSHAOOIHM-UHFFFAOYSA-O
MW417.57 g/mol
LogP5.75
Rot. Bonds4

About 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol

1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol (PubChem CID 73299972) has the molecular formula C27H33N2O2+ and a molecular weight of 417.57 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol.

Molecular Properties

Compound Name1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
PubChem CID73299972
Molecular FormulaC27H33N2O2+
Molecular Weight417.57 g/mol
Exact Mass417.25
IUPAC Name1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
SMILESCCN1C(=CC=CC2=[N+](CC)c3ccc(O)cc3C2(C)C)C(C)(C)c2cc(O)ccc21
InChIInChI=1S/C27H32N2O2/c1-7-28-22-14-12-18(30)16-20(22)26(3,4)24(28)10-9-11-25-27(5,6)21-17-19(31)13-15-23(21)29(25)8-2/h9-17H,7-8H2,1-6H3,(H-,30,31)/p+1
InChIKeyUIHAFBSHAOOIHM-UHFFFAOYSA-O
XLogP5.75
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
CID 118731721
(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole
CID 169309039
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59104839
(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
CID 23311992
2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 25120199
5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 76708691
1-ethyl-2-[(E,3Z)-3-(1-ethyl-5-hydroxy-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-ol
CID 167693589
potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 72779063
2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173381676
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol?
The IUPAC name of 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol (CID 73299972) is 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol.
What is the SMILES notation for 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol?
The canonical SMILES for 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol is CCN1C(=CC=CC2=[N+](CC)c3ccc(O)cc3C2(C)C)C(C)(C)c2cc(O)ccc21.
What is the InChIKey of 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol?
The InChIKey is UIHAFBSHAOOIHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O2/c1-7-28-22-14-12-18(30)16-20(22)26(3,4)24(28)10-9-11-25-27(5,6)21-17-19(31)13-15-23(21)29(25)8-2/h9-17H,7-8H2,1-6H3,(H-,30,31)/p+1.
What are the key properties of 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol?
1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol has a molecular weight of 417.57 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol is sourced from PubChem (CID 73299972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).