2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium

C18H24N+ — CID 3804659

IUPAC2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium
SMILESCc1cc2ccccc2c[n+]1CCC1CCCCC1
InChIInChI=1S/C18H24N/c1-15-13-17-9-5-6-10-18(17)14-19(15)12-11-16-7-3-2-4-8-16/h5-6,9-10,13-14,16H,2-4,7-8,11-12H2,1H3/q+1
InChIKeyRZEQAVUNBHSOLZ-UHFFFAOYSA-N
MW254.40 g/mol
LogP4.41
Rot. Bonds3

About 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium

2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium (PubChem CID 3804659) has the molecular formula C18H24N+ and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium
PubChem CID3804659
Molecular FormulaC18H24N+
Molecular Weight254.40 g/mol
Exact Mass254.19
IUPAC Name2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium
SMILESCc1cc2ccccc2c[n+]1CCC1CCCCC1
InChIInChI=1S/C18H24N/c1-15-13-17-9-5-6-10-18(17)14-19(15)12-11-16-7-3-2-4-8-16/h5-6,9-10,13-14,16H,2-4,7-8,11-12H2,1H3/q+1
InChIKeyRZEQAVUNBHSOLZ-UHFFFAOYSA-N
XLogP4.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-cyclohexylethyl)-3-methylisoquinolin-2-ium?
The IUPAC name of 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium (CID 3804659) is 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium.
What is the SMILES notation for 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium?
The canonical SMILES for 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium is Cc1cc2ccccc2c[n+]1CCC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium?
The InChIKey is RZEQAVUNBHSOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N/c1-15-13-17-9-5-6-10-18(17)14-19(15)12-11-16-7-3-2-4-8-16/h5-6,9-10,13-14,16H,2-4,7-8,11-12H2,1H3/q+1.
What are the key properties of 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium?
2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium has a molecular weight of 254.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium is sourced from PubChem (CID 3804659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).