2-cyclohexyl-3-methylisoquinolin-2-ium

C16H20N+ — CID 53315745

IUPAC2-cyclohexyl-3-methylisoquinolin-2-ium
SMILESCc1cc2ccccc2c[n+]1C1CCCCC1
InChIInChI=1S/C16H20N/c1-13-11-14-7-5-6-8-15(14)12-17(13)16-9-3-2-4-10-16/h5-8,11-12,16H,2-4,9-10H2,1H3/q+1
InChIKeyQYONYWKFBHJVSH-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.94
Rot. Bonds1

About 2-cyclohexyl-3-methylisoquinolin-2-ium

2-cyclohexyl-3-methylisoquinolin-2-ium (PubChem CID 53315745) has the molecular formula C16H20N+ and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-cyclohexyl-3-methylisoquinolin-2-ium.

Molecular Properties

Compound Name2-cyclohexyl-3-methylisoquinolin-2-ium
PubChem CID53315745
Molecular FormulaC16H20N+
Molecular Weight226.34 g/mol
Exact Mass226.16
IUPAC Name2-cyclohexyl-3-methylisoquinolin-2-ium
SMILESCc1cc2ccccc2c[n+]1C1CCCCC1
InChIInChI=1S/C16H20N/c1-13-11-14-7-5-6-8-15(14)12-17(13)16-9-3-2-4-10-16/h5-8,11-12,16H,2-4,9-10H2,1H3/q+1
InChIKeyQYONYWKFBHJVSH-UHFFFAOYSA-N
XLogP3.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.94
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-cyclohexyl-3-methylisoquinolin-2-ium?
The IUPAC name of 2-cyclohexyl-3-methylisoquinolin-2-ium (CID 53315745) is 2-cyclohexyl-3-methylisoquinolin-2-ium.
What is the SMILES notation for 2-cyclohexyl-3-methylisoquinolin-2-ium?
The canonical SMILES for 2-cyclohexyl-3-methylisoquinolin-2-ium is Cc1cc2ccccc2c[n+]1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-methylisoquinolin-2-ium?
The InChIKey is QYONYWKFBHJVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N/c1-13-11-14-7-5-6-8-15(14)12-17(13)16-9-3-2-4-10-16/h5-8,11-12,16H,2-4,9-10H2,1H3/q+1.
What are the key properties of 2-cyclohexyl-3-methylisoquinolin-2-ium?
2-cyclohexyl-3-methylisoquinolin-2-ium has a molecular weight of 226.34 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-methylisoquinolin-2-ium is sourced from PubChem (CID 53315745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).