2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium

C16H18N+ — CID 91339009

IUPAC2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium
SMILESC#CCC[n+]1ccc2ccccc2c1C(C)C
InChIInChI=1S/C16H18N/c1-4-5-11-17-12-10-14-8-6-7-9-15(14)16(17)13(2)3/h1,6-10,12-13H,5,11H2,2-3H3/q+1
InChIKeyGLIKZWDRFQSXPZ-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.27
Rot. Bonds3

About 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium

2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium (PubChem CID 91339009) has the molecular formula C16H18N+ and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium
PubChem CID91339009
Molecular FormulaC16H18N+
Molecular Weight224.33 g/mol
Exact Mass224.14
IUPAC Name2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium
SMILESC#CCC[n+]1ccc2ccccc2c1C(C)C
InChIInChI=1S/C16H18N/c1-4-5-11-17-12-10-14-8-6-7-9-15(14)16(17)13(2)3/h1,6-10,12-13H,5,11H2,2-3H3/q+1
InChIKeyGLIKZWDRFQSXPZ-UHFFFAOYSA-N
XLogP3.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-propan-2-ylisoquinolin-2-ium iodide
CID 11151118
2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium
CID 89024773
2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline
CID 91065955
hexa-1,5-diyne;phenol
CID 87989420
1-(1-but-3-ynoxynaphthalen-2-yl)ethanamine
CID 60889205
2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
CID 139739956
(E)-4-naphthalen-1-ylbut-3-en-2-ol
CID 13482503
1-pent-1-en-4-ynylnaphthalene
CID 175469906
N'-naphthalen-1-yl-N-(2-propan-2-ylphenyl)oxamide
CID 108500558
1-naphthalen-1-ylprop-2-yn-1-ol
CID 12661155
1,2-di(propan-2-yl)naphthalene;hydrogen peroxide
CID 19002409
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium (CID 91339009) is 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium is C#CCC[n+]1ccc2ccccc2c1C(C)C.
What is the InChIKey of 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium?
The InChIKey is GLIKZWDRFQSXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N/c1-4-5-11-17-12-10-14-8-6-7-9-15(14)16(17)13(2)3/h1,6-10,12-13H,5,11H2,2-3H3/q+1.
What are the key properties of 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium?
2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium has a molecular weight of 224.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 91339009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).