1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium

C19H20N+ — CID 50994626

IUPAC1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium
SMILESC#CCC[n+]1c(C#CCCCC)ccc2ccccc21
InChIInChI=1S/C19H20N/c1-3-5-7-8-12-18-15-14-17-11-9-10-13-19(17)20(18)16-6-4-2/h2,9-11,13-15H,3,5-7,16H2,1H3/q+1
InChIKeyBZNQRNOBAYDVMX-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.69
Rot. Bonds4

About 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium

1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium (PubChem CID 50994626) has the molecular formula C19H20N+ and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium.

Molecular Properties

Compound Name1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium
PubChem CID50994626
Molecular FormulaC19H20N+
Molecular Weight262.38 g/mol
Exact Mass262.16
IUPAC Name1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium
SMILESC#CCC[n+]1c(C#CCCCC)ccc2ccccc21
InChIInChI=1S/C19H20N/c1-3-5-7-8-12-18-15-14-17-11-9-10-13-19(17)20(18)16-6-4-2/h2,9-11,13-15H,3,5-7,16H2,1H3/q+1
InChIKeyBZNQRNOBAYDVMX-UHFFFAOYSA-N
XLogP3.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.69
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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Related Compounds

2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium
CID 132546930
2-hex-1-ynylnaphthalene
CID 15311977
1-hex-1-ynylnaphthalene
CID 11769709
10-octadecylacridin-10-ium
CID 19067410
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne
CID 174509817
1-hepta-1,6-diynyl-2-methoxynaphthalene
CID 46845898
1-hex-1-ynylnaphthalene-2-carboxylic acid
CID 150320231
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate
CID 135052273
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium?
The IUPAC name of 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium (CID 50994626) is 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium.
What is the SMILES notation for 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium?
The canonical SMILES for 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium is C#CCC[n+]1c(C#CCCCC)ccc2ccccc21.
What is the InChIKey of 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium?
The InChIKey is BZNQRNOBAYDVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N/c1-3-5-7-8-12-18-15-14-17-11-9-10-13-19(17)20(18)16-6-4-2/h2,9-11,13-15H,3,5-7,16H2,1H3/q+1.
What are the key properties of 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium?
1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium has a molecular weight of 262.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium is sourced from PubChem (CID 50994626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).