5-methoxy-1,3,3-trimethylindol-1-ium

C12H16NO+ — CID 68591089

IUPAC5-methoxy-1,3,3-trimethylindol-1-ium
SMILESCOc1ccc2c(c1)C(C)(C)C=[N+]2C
InChIInChI=1S/C12H16NO/c1-12(2)8-13(3)11-6-5-9(14-4)7-10(11)12/h5-8H,1-4H3/q+1
InChIKeyOGYFIHPGOLVCJN-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.33
Rot. Bonds1

About 5-methoxy-1,3,3-trimethylindol-1-ium

5-methoxy-1,3,3-trimethylindol-1-ium (PubChem CID 68591089) has the molecular formula C12H16NO+ and a molecular weight of 190.27 g/mol. Its IUPAC name is 5-methoxy-1,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name5-methoxy-1,3,3-trimethylindol-1-ium
PubChem CID68591089
Molecular FormulaC12H16NO+
Molecular Weight190.27 g/mol
Exact Mass190.12
IUPAC Name5-methoxy-1,3,3-trimethylindol-1-ium
SMILESCOc1ccc2c(c1)C(C)(C)C=[N+]2C
InChIInChI=1S/C12H16NO/c1-12(2)8-13(3)11-6-5-9(14-4)7-10(11)12/h5-8H,1-4H3/q+1
InChIKeyOGYFIHPGOLVCJN-UHFFFAOYSA-N
XLogP2.33
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride
CID 69114880
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone
CID 10036961
1-(2-fluoro-5-methoxyphenyl)-4,4-dimethylcyclohexan-1-ol
CID 171366570
1-(2,5-dimethoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 80699237
ethane;6-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 143044836
(1R)-5-methoxy-1,3,3-trimethyl-1H-2-benzofuran
CID 166439561
7-methoxy-2-methyl-3,4-dihydro-1H-naphthalen-2-amine
CID 84719792
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-azetidine]
CID 124511846
(1R,8S)-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 71528122
2-(1-chloro-2,2,3,3-tetramethylcyclopropyl)-1,4-dimethoxybenzene
CID 15162635

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3,3-trimethylindol-1-ium?
The IUPAC name of 5-methoxy-1,3,3-trimethylindol-1-ium (CID 68591089) is 5-methoxy-1,3,3-trimethylindol-1-ium.
What is the SMILES notation for 5-methoxy-1,3,3-trimethylindol-1-ium?
The canonical SMILES for 5-methoxy-1,3,3-trimethylindol-1-ium is COc1ccc2c(c1)C(C)(C)C=[N+]2C.
What is the InChIKey of 5-methoxy-1,3,3-trimethylindol-1-ium?
The InChIKey is OGYFIHPGOLVCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO/c1-12(2)8-13(3)11-6-5-9(14-4)7-10(11)12/h5-8H,1-4H3/q+1.
What are the key properties of 5-methoxy-1,3,3-trimethylindol-1-ium?
5-methoxy-1,3,3-trimethylindol-1-ium has a molecular weight of 190.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 68591089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).