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

C28H34NO2+ — CID 167693589

IUPAC1-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
SMILESCCC1/C(=C/C=C/C2=[N+](CC)c3ccc(O)cc3C2(C)C)C(C)(C)c2cc(O)ccc21
InChIInChI=1S/C28H33NO2/c1-7-20-21-14-12-18(30)16-23(21)27(3,4)22(20)10-9-11-26-28(5,6)24-17-19(31)13-15-25(24)29(26)8-2/h9-17,20H,7-8H2,1-6H3,(H-,30,31)/p+1/b11-9+,22-10-
InChIKeyAXBOTRBFGYQGEV-ATACGXOWSA-O
MW416.59 g/mol
LogP6.46
Rot. Bonds4

About 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

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 (PubChem CID 167693589) has the molecular formula C28H34NO2+ and a molecular weight of 416.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167693589
Molecular FormulaC28H34NO2+
Molecular Weight416.59 g/mol
Exact Mass416.26
IUPAC Name1-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
SMILESCCC1/C(=C/C=C/C2=[N+](CC)c3ccc(O)cc3C2(C)C)C(C)(C)c2cc(O)ccc21
InChIInChI=1S/C28H33NO2/c1-7-20-21-14-12-18(30)16-23(21)27(3,4)22(20)10-9-11-26-28(5,6)24-17-19(31)13-15-25(24)29(26)8-2/h9-17,20H,7-8H2,1-6H3,(H-,30,31)/p+1/b11-9+,22-10-
InChIKeyAXBOTRBFGYQGEV-ATACGXOWSA-O
XLogP6.46
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium
CID 72540334
2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid
CID 102463126
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 59062109
(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
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
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
(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
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 156719312
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
(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
4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 167693590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1/C(=C/C=C/C2=[N+](CC)c3ccc(O)cc3C2(C)C)C(C)(C)c2cc(O)ccc21.
What is the InChIKey of 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?
The InChIKey is AXBOTRBFGYQGEV-ATACGXOWSA-O. The full InChI is InChI=1S/C28H33NO2/c1-7-20-21-14-12-18(30)16-23(21)27(3,4)22(20)10-9-11-26-28(5,6)24-17-19(31)13-15-25(24)29(26)8-2/h9-17,20H,7-8H2,1-6H3,(H-,30,31)/p+1/b11-9+,22-10-.
What are the key properties of 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?
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 has a molecular weight of 416.59 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167693589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).