5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol

C14H25N2S+ — CID 126665044

IUPAC5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol
SMILESCNCCCc1cc[n+](CCCCCS)cc1
InChIInChI=1S/C14H24N2S/c1-15-9-5-6-14-7-11-16(12-8-14)10-3-2-4-13-17/h7-8,11-12,15H,2-6,9-10,13H2,1H3/p+1
InChIKeyIPWUILORHFIWKO-UHFFFAOYSA-O
MW253.43 g/mol
LogP2.23
Rot. Bonds9

About 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol

5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol (PubChem CID 126665044) has the molecular formula C14H25N2S+ and a molecular weight of 253.43 g/mol. Its IUPAC name is 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol.

Molecular Properties

Compound Name5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol
PubChem CID126665044
Molecular FormulaC14H25N2S+
Molecular Weight253.43 g/mol
Exact Mass253.17
IUPAC Name5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol
SMILESCNCCCc1cc[n+](CCCCCS)cc1
InChIInChI=1S/C14H24N2S/c1-15-9-5-6-14-7-11-16(12-8-14)10-3-2-4-13-17/h7-8,11-12,15H,2-6,9-10,13H2,1H3/p+1
InChIKeyIPWUILORHFIWKO-UHFFFAOYSA-O
XLogP2.23
TPSA15.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol?
The IUPAC name of 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol (CID 126665044) is 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol.
What is the SMILES notation for 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol?
The canonical SMILES for 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol is CNCCCc1cc[n+](CCCCCS)cc1.
What is the InChIKey of 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol?
The InChIKey is IPWUILORHFIWKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24N2S/c1-15-9-5-6-14-7-11-16(12-8-14)10-3-2-4-13-17/h7-8,11-12,15H,2-6,9-10,13H2,1H3/p+1.
What are the key properties of 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol?
5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol has a molecular weight of 253.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol is sourced from PubChem (CID 126665044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).