2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium

C23H22N2+2 — CID 89024773

IUPAC2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium
SMILESC#CCCC[n+]1ccccc1-c1c2ccccc2cc[n+]1CCC#C
InChIInChI=1S/C23H22N2/c1-3-5-10-17-24-18-11-9-14-22(24)23-21-13-8-7-12-20(21)15-19-25(23)16-6-4-2/h1-2,7-9,11-15,18-19H,5-6,10,16-17H2/q+2
InChIKeyQKEYLXDRPZOXCN-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.52
Rot. Bonds6

About 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium

2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium (PubChem CID 89024773) has the molecular formula C23H22N2+2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium
PubChem CID89024773
Molecular FormulaC23H22N2+2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium
SMILESC#CCCC[n+]1ccccc1-c1c2ccccc2cc[n+]1CCC#C
InChIInChI=1S/C23H22N2/c1-3-5-10-17-24-18-11-9-14-22(24)23-21-13-8-7-12-20(21)15-19-25(23)16-6-4-2/h1-2,7-9,11-15,18-19H,5-6,10,16-17H2/q+2
InChIKeyQKEYLXDRPZOXCN-UHFFFAOYSA-N
XLogP3.52
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium?
The IUPAC name of 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium (CID 89024773) is 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium.
What is the SMILES notation for 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium?
The canonical SMILES for 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium is C#CCCC[n+]1ccccc1-c1c2ccccc2cc[n+]1CCC#C.
What is the InChIKey of 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium?
The InChIKey is QKEYLXDRPZOXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c1-3-5-10-17-24-18-11-9-14-22(24)23-21-13-8-7-12-20(21)15-19-25(23)16-6-4-2/h1-2,7-9,11-15,18-19H,5-6,10,16-17H2/q+2.
What are the key properties of 2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium?
2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium has a molecular weight of 326.44 g/mol, XLogP of 3.52, 6 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-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 89024773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).