3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride

C14H23BrClNS — CID 71409676

IUPAC3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
SMILESCCCCCCCCSC[n+]1cccc(Br)c1.[Cl-]
InChIInChI=1S/C14H23BrNS.ClH/c1-2-3-4-5-6-7-11-17-13-16-10-8-9-14(15)12-16;/h8-10,12H,2-7,11,13H2,1H3;1H/q+1;/p-1
InChIKeyBPKWENCFKZOYCF-UHFFFAOYSA-M
MW352.77 g/mol
LogP1.79
Rot. Bonds9

About 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride

3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride (PubChem CID 71409676) has the molecular formula C14H23BrClNS and a molecular weight of 352.77 g/mol. Its IUPAC name is 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride.

Molecular Properties

Compound Name3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
PubChem CID71409676
Molecular FormulaC14H23BrClNS
Molecular Weight352.77 g/mol
Exact Mass351.04
IUPAC Name3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
SMILESCCCCCCCCSC[n+]1cccc(Br)c1.[Cl-]
InChIInChI=1S/C14H23BrNS.ClH/c1-2-3-4-5-6-7-11-17-13-16-10-8-9-14(15)12-16;/h8-10,12H,2-7,11,13H2,1H3;1H/q+1;/p-1
InChIKeyBPKWENCFKZOYCF-UHFFFAOYSA-M
XLogP1.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 51.79
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

1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
CID 71326975
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173
1-(tetradecylsulfanylmethyl)pyridin-1-ium
CID 12639991
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
CID 132574963
1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
CID 10422747
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride?
The IUPAC name of 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride (CID 71409676) is 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride.
What is the SMILES notation for 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride?
The canonical SMILES for 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride is CCCCCCCCSC[n+]1cccc(Br)c1.[Cl-].
What is the InChIKey of 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride?
The InChIKey is BPKWENCFKZOYCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23BrNS.ClH/c1-2-3-4-5-6-7-11-17-13-16-10-8-9-14(15)12-16;/h8-10,12H,2-7,11,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride?
3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride has a molecular weight of 352.77 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride is sourced from PubChem (CID 71409676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).