2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride

C16H22ClNS — CID 71412825

IUPAC2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
SMILESCCCCCCSC[n+]1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C16H22NS.ClH/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;1H/q+1;/p-1
InChIKeyGEOCUMMPRRUBEE-UHFFFAOYSA-M
MW295.88 g/mol
LogP1.40
Rot. Bonds7

About 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride

2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride (PubChem CID 71412825) has the molecular formula C16H22ClNS and a molecular weight of 295.88 g/mol. Its IUPAC name is 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
PubChem CID71412825
Molecular FormulaC16H22ClNS
Molecular Weight295.88 g/mol
Exact Mass295.12
IUPAC Name2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
SMILESCCCCCCSC[n+]1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C16H22NS.ClH/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;1H/q+1;/p-1
InChIKeyGEOCUMMPRRUBEE-UHFFFAOYSA-M
XLogP1.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.88
LogP ≤ 51.40
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'}

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Related Compounds

2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
CID 71409676
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
CID 71326975
1-(tetradecylsulfanylmethyl)pyridin-1-ium
CID 12639991
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
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
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 chloride?
The IUPAC name of 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride (CID 71412825) is 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride.
What is the SMILES notation for 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride?
The canonical SMILES for 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride is CCCCCCSC[n+]1ccc2ccccc2c1.[Cl-].
What is the InChIKey of 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride?
The InChIKey is GEOCUMMPRRUBEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22NS.ClH/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;1H/q+1;/p-1.
What are the key properties of 2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride?
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride has a molecular weight of 295.88 g/mol, XLogP of 1.40, 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 chloride is sourced from PubChem (CID 71412825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).