4-cyclopropyl-2-methylisoquinolin-2-ium

C13H14N+ — CID 155692553

IUPAC4-cyclopropyl-2-methylisoquinolin-2-ium
SMILESC[n+]1cc(C2CC2)c2ccccc2c1
InChIInChI=1S/C13H14N/c1-14-8-11-4-2-3-5-12(11)13(9-14)10-6-7-10/h2-5,8-10H,6-7H2,1H3/q+1
InChIKeyWVGMAHRCEBNZJI-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.54
Rot. Bonds1

About 4-cyclopropyl-2-methylisoquinolin-2-ium

4-cyclopropyl-2-methylisoquinolin-2-ium (PubChem CID 155692553) has the molecular formula C13H14N+ and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-cyclopropyl-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name4-cyclopropyl-2-methylisoquinolin-2-ium
PubChem CID155692553
Molecular FormulaC13H14N+
Molecular Weight184.26 g/mol
Exact Mass184.11
IUPAC Name4-cyclopropyl-2-methylisoquinolin-2-ium
SMILESC[n+]1cc(C2CC2)c2ccccc2c1
InChIInChI=1S/C13H14N/c1-14-8-11-4-2-3-5-12(11)13(9-14)10-6-7-10/h2-5,8-10H,6-7H2,1H3/q+1
InChIKeyWVGMAHRCEBNZJI-UHFFFAOYSA-N
XLogP2.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.54
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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Related Compounds

4-cyclopentyl-2-methylisoquinolin-2-ium;ethane
CID 155692739
2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium
CID 155615280
1-cyclopentyl-3-methylnaphthalene
CID 153311987
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
4-isoquinolin-4-ylcyclohexan-1-amine
CID 83261369
4-cyclohexylisoquinoline
CID 21394649
2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene
CID 155760218
4-cyclopropylpyrene
CID 151298183
4-cyclopropylbenzo[g][1]benzofuran
CID 25258209
1-[4-[(4-butan-2-ylphenoxy)methyl]cyclohexyl]naphthalene
CID 71073454
2-cyclopentylnaphthalene-1-thiol
CID 67281948
5,7-dicyclopentyl-1-methyl-2-(3-methylnaphthalen-2-yl)quinolin-1-ium
CID 170405612

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methylisoquinolin-2-ium?
The IUPAC name of 4-cyclopropyl-2-methylisoquinolin-2-ium (CID 155692553) is 4-cyclopropyl-2-methylisoquinolin-2-ium.
What is the SMILES notation for 4-cyclopropyl-2-methylisoquinolin-2-ium?
The canonical SMILES for 4-cyclopropyl-2-methylisoquinolin-2-ium is C[n+]1cc(C2CC2)c2ccccc2c1.
What is the InChIKey of 4-cyclopropyl-2-methylisoquinolin-2-ium?
The InChIKey is WVGMAHRCEBNZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N/c1-14-8-11-4-2-3-5-12(11)13(9-14)10-6-7-10/h2-5,8-10H,6-7H2,1H3/q+1.
What are the key properties of 4-cyclopropyl-2-methylisoquinolin-2-ium?
4-cyclopropyl-2-methylisoquinolin-2-ium has a molecular weight of 184.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155692553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).