2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium

C20H20NO2+ — CID 75196163

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
SMILESC[N+]1=C(C=Cc2ccc3c(c2)OCO3)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20NO2/c1-20(2)15-6-4-5-7-16(15)21(3)19(20)11-9-14-8-10-17-18(12-14)23-13-22-17/h4-12H,13H2,1-3H3/q+1
InChIKeyHUDKZKCSVCURRB-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.13
Rot. Bonds2

About 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium (PubChem CID 75196163) has the molecular formula C20H20NO2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
PubChem CID75196163
Molecular FormulaC20H20NO2+
Molecular Weight306.39 g/mol
Exact Mass306.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
SMILESC[N+]1=C(C=Cc2ccc3c(c2)OCO3)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20NO2/c1-20(2)15-6-4-5-7-16(15)21(3)19(20)11-9-14-8-10-17-18(12-14)23-13-22-17/h4-12H,13H2,1-3H3/q+1
InChIKeyHUDKZKCSVCURRB-UHFFFAOYSA-N
XLogP4.13
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate
CID 46500809
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 59815185
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
CID 129314972
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
CID 54602338
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
CID 6032723
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium (CID 75196163) is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium is C[N+]1=C(C=Cc2ccc3c(c2)OCO3)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium?
The InChIKey is HUDKZKCSVCURRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO2/c1-20(2)15-6-4-5-7-16(15)21(3)19(20)11-9-14-8-10-17-18(12-14)23-13-22-17/h4-12H,13H2,1-3H3/q+1.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium?
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium has a molecular weight of 306.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 75196163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).