2-(2-cyclohexylethoxy)-1H-isoindol-2-ium

C16H22NO+ — CID 58571617

IUPAC2-(2-cyclohexylethoxy)-1H-isoindol-2-ium
SMILESC1=[N+](OCCC2CCCCC2)Cc2ccccc21
InChIInChI=1S/C16H22NO/c1-2-6-14(7-3-1)10-11-18-17-12-15-8-4-5-9-16(15)13-17/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2/q+1
InChIKeyHJCYJGNTMHOAOJ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.53
Rot. Bonds4

About 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium

2-(2-cyclohexylethoxy)-1H-isoindol-2-ium (PubChem CID 58571617) has the molecular formula C16H22NO+ and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium.

Molecular Properties

Compound Name2-(2-cyclohexylethoxy)-1H-isoindol-2-ium
PubChem CID58571617
Molecular FormulaC16H22NO+
Molecular Weight244.36 g/mol
Exact Mass244.17
IUPAC Name2-(2-cyclohexylethoxy)-1H-isoindol-2-ium
SMILESC1=[N+](OCCC2CCCCC2)Cc2ccccc21
InChIInChI=1S/C16H22NO/c1-2-6-14(7-3-1)10-11-18-17-12-15-8-4-5-9-16(15)13-17/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2/q+1
InChIKeyHJCYJGNTMHOAOJ-UHFFFAOYSA-N
XLogP3.53
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium?
The IUPAC name of 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium (CID 58571617) is 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium.
What is the SMILES notation for 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium?
The canonical SMILES for 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium is C1=[N+](OCCC2CCCCC2)Cc2ccccc21.
What is the InChIKey of 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium?
The InChIKey is HJCYJGNTMHOAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO/c1-2-6-14(7-3-1)10-11-18-17-12-15-8-4-5-9-16(15)13-17/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2/q+1.
What are the key properties of 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium?
2-(2-cyclohexylethoxy)-1H-isoindol-2-ium has a molecular weight of 244.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethoxy)-1H-isoindol-2-ium is sourced from PubChem (CID 58571617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).