2-(hexylsulfanylmethyl)isoquinolin-2-ium

C16H22NS+ — CID 71412826

IUPAC2-(hexylsulfanylmethyl)isoquinolin-2-ium
SMILESCCCCCCSC[n+]1ccc2ccccc2c1
InChIInChI=1S/C16H22NS/c1-2-3-4-7-12-18-14-17-11-10-15-8-5-6-9-16(15)13-17/h5-6,8-11,13H,2-4,7,12,14H2,1H3/q+1
InChIKeyCXMWATCPASFVCQ-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.40
Rot. Bonds7

About 2-(hexylsulfanylmethyl)isoquinolin-2-ium

2-(hexylsulfanylmethyl)isoquinolin-2-ium (PubChem CID 71412826) has the molecular formula C16H22NS+ and a molecular weight of 260.43 g/mol. Its IUPAC name is 2-(hexylsulfanylmethyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(hexylsulfanylmethyl)isoquinolin-2-ium
PubChem CID71412826
Molecular FormulaC16H22NS+
Molecular Weight260.43 g/mol
Exact Mass260.15
IUPAC Name2-(hexylsulfanylmethyl)isoquinolin-2-ium
SMILESCCCCCCSC[n+]1ccc2ccccc2c1
InChIInChI=1S/C16H22NS/c1-2-3-4-7-12-18-14-17-11-10-15-8-5-6-9-16(15)13-17/h5-6,8-11,13H,2-4,7,12,14H2,1H3/q+1
InChIKeyCXMWATCPASFVCQ-UHFFFAOYSA-N
XLogP4.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(hexylsulfanylmethyl)isoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
CID 71409676
1-(tetradecylsulfanylmethyl)pyridin-1-ium
CID 12639991
1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
CID 71326975
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
2-ethylisoquinolin-2-ium;hydroiodide
CID 126960238
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
CID 132574963
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
CID 10422747
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961

Frequently Asked Questions

What is the IUPAC name of 2-(hexylsulfanylmethyl)isoquinolin-2-ium?
The IUPAC name of 2-(hexylsulfanylmethyl)isoquinolin-2-ium (CID 71412826) is 2-(hexylsulfanylmethyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(hexylsulfanylmethyl)isoquinolin-2-ium?
The canonical SMILES for 2-(hexylsulfanylmethyl)isoquinolin-2-ium is CCCCCCSC[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-(hexylsulfanylmethyl)isoquinolin-2-ium?
The InChIKey is CXMWATCPASFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NS/c1-2-3-4-7-12-18-14-17-11-10-15-8-5-6-9-16(15)13-17/h5-6,8-11,13H,2-4,7,12,14H2,1H3/q+1.
What are the key properties of 2-(hexylsulfanylmethyl)isoquinolin-2-ium?
2-(hexylsulfanylmethyl)isoquinolin-2-ium has a molecular weight of 260.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylsulfanylmethyl)isoquinolin-2-ium is sourced from PubChem (CID 71412826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).