2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride

C22H34ClNS — CID 71412821

IUPAC2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
SMILESCCCCCCCCCCCCSC[n+]1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C22H34NS.ClH/c1-2-3-4-5-6-7-8-9-10-13-18-24-20-23-17-16-21-14-11-12-15-22(21)19-23;/h11-12,14-17,19H,2-10,13,18,20H2,1H3;1H/q+1;/p-1
InChIKeyPWKGIPPTJJQNNE-UHFFFAOYSA-M
MW380.04 g/mol
LogP3.74
Rot. Bonds13

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

2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride (PubChem CID 71412821) has the molecular formula C22H34ClNS and a molecular weight of 380.04 g/mol. Its IUPAC name is 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
PubChem CID71412821
Molecular FormulaC22H34ClNS
Molecular Weight380.04 g/mol
Exact Mass379.21
IUPAC Name2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
SMILESCCCCCCCCCCCCSC[n+]1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C22H34NS.ClH/c1-2-3-4-5-6-7-8-9-10-13-18-24-20-23-17-16-21-14-11-12-15-22(21)19-23;/h11-12,14-17,19H,2-10,13,18,20H2,1H3;1H/q+1;/p-1
InChIKeyPWKGIPPTJJQNNE-UHFFFAOYSA-M
XLogP3.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 53.74
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-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
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-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride?
The IUPAC name of 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride (CID 71412821) is 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride.
What is the SMILES notation for 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride?
The canonical SMILES for 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride is CCCCCCCCCCCCSC[n+]1ccc2ccccc2c1.[Cl-].
What is the InChIKey of 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride?
The InChIKey is PWKGIPPTJJQNNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34NS.ClH/c1-2-3-4-5-6-7-8-9-10-13-18-24-20-23-17-16-21-14-11-12-15-22(21)19-23;/h11-12,14-17,19H,2-10,13,18,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride?
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride has a molecular weight of 380.04 g/mol, XLogP of 3.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride is sourced from PubChem (CID 71412821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).