12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol

C18H32NS+ — CID 118937403

IUPAC12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
SMILESCc1cc[n+](CCCCCCCCCCCCS)cc1
InChIInChI=1S/C18H31NS/c1-18-12-15-19(16-13-18)14-10-8-6-4-2-3-5-7-9-11-17-20/h12-13,15-16H,2-11,14,17H2,1H3/p+1
InChIKeyMANWMJPRQFWCIE-UHFFFAOYSA-O
MW294.53 g/mol
LogP5.11
Rot. Bonds12

About 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol

12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol (PubChem CID 118937403) has the molecular formula C18H32NS+ and a molecular weight of 294.53 g/mol. Its IUPAC name is 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol.

Molecular Properties

Compound Name12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
PubChem CID118937403
Molecular FormulaC18H32NS+
Molecular Weight294.53 g/mol
Exact Mass294.22
IUPAC Name12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
SMILESCc1cc[n+](CCCCCCCCCCCCS)cc1
InChIInChI=1S/C18H31NS/c1-18-12-15-19(16-13-18)14-10-8-6-4-2-3-5-7-9-11-17-20/h12-13,15-16H,2-11,14,17H2,1H3/p+1
InChIKeyMANWMJPRQFWCIE-UHFFFAOYSA-O
XLogP5.11
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848
5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol
CID 126665044
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
4-pyridin-1-ium-1-ylbutane-1-thiol bromide
CID 118937467

Frequently Asked Questions

What is the IUPAC name of 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol?
The IUPAC name of 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol (CID 118937403) is 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol.
What is the SMILES notation for 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol?
The canonical SMILES for 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol is Cc1cc[n+](CCCCCCCCCCCCS)cc1.
What is the InChIKey of 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol?
The InChIKey is MANWMJPRQFWCIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H31NS/c1-18-12-15-19(16-13-18)14-10-8-6-4-2-3-5-7-9-11-17-20/h12-13,15-16H,2-11,14,17H2,1H3/p+1.
What are the key properties of 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol?
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol has a molecular weight of 294.53 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol is sourced from PubChem (CID 118937403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).