1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate

C16H20N2O3S — CID 135052273

IUPAC1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate
SMILESCCCCC#Cc1c2ccccc2cc[n+]1N.CS(=O)(=O)[O-]
InChIInChI=1S/C15H17N2.CH4O3S/c1-2-3-4-5-10-15-14-9-7-6-8-13(14)11-12-17(15)16;1-5(2,3)4/h6-9,11-12H,2-4,16H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGUODYUSPZIXSNY-UHFFFAOYSA-M
MW320.41 g/mol
LogP1.54
Rot. Bonds2

About 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate

1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate (PubChem CID 135052273) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate.

Molecular Properties

Compound Name1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate
PubChem CID135052273
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate
SMILESCCCCC#Cc1c2ccccc2cc[n+]1N.CS(=O)(=O)[O-]
InChIInChI=1S/C15H17N2.CH4O3S/c1-2-3-4-5-10-15-14-9-7-6-8-13(14)11-12-17(15)16;1-5(2,3)4/h6-9,11-12H,2-4,16H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGUODYUSPZIXSNY-UHFFFAOYSA-M
XLogP1.54
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-hex-1-ynylnaphthalene
CID 11769709
1-hex-1-ynylnaphthalene-2-carboxylic acid
CID 150320231
2-hex-1-ynylnaphthalene
CID 15311977
3-hex-1-ynylperylene
CID 11013017
ethane;methanesulfonate;naphthalene
CID 91264574
1-diethoxyphosphoryl-2-hex-1-ynylbenzene
CID 12988807
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
1-bromo-3-hex-1-ynylbenzene
CID 101374896
1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium
CID 50994626
potassium 1-butylnaphthalene-2-sulfonate
CID 101317127
1-butyl-2-propylpyridin-1-ium;methanesulfonate
CID 171571386
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate?
The IUPAC name of 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate (CID 135052273) is 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate.
What is the SMILES notation for 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate?
The canonical SMILES for 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate is CCCCC#Cc1c2ccccc2cc[n+]1N.CS(=O)(=O)[O-].
What is the InChIKey of 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate?
The InChIKey is GUODYUSPZIXSNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N2.CH4O3S/c1-2-3-4-5-10-15-14-9-7-6-8-13(14)11-12-17(15)16;1-5(2,3)4/h6-9,11-12H,2-4,16H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate?
1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate has a molecular weight of 320.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynylisoquinolin-2-ium-2-amine;methanesulfonate is sourced from PubChem (CID 135052273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).