4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride

C22H36ClNS2 — CID 139786318

IUPAC4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1ccc(C2SCC(CCCCCCCCCC)CS2)cc1.[Cl-]
InChIInChI=1S/C22H36NS2.ClH/c1-3-5-6-7-8-9-10-11-12-20-18-24-22(25-19-20)21-13-16-23(15-4-2)17-14-21;/h4,13-14,16-17,20,22H,2-3,5-12,15,18-19H2,1H3;1H/q+1;/p-1
InChIKeySWJCAJZPILPDKM-UHFFFAOYSA-M
MW414.12 g/mol
LogP3.79
Rot. Bonds12

About 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride

4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride (PubChem CID 139786318) has the molecular formula C22H36ClNS2 and a molecular weight of 414.12 g/mol. Its IUPAC name is 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride.

Molecular Properties

Compound Name4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride
PubChem CID139786318
Molecular FormulaC22H36ClNS2
Molecular Weight414.12 g/mol
Exact Mass413.20
IUPAC Name4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1ccc(C2SCC(CCCCCCCCCC)CS2)cc1.[Cl-]
InChIInChI=1S/C22H36NS2.ClH/c1-3-5-6-7-8-9-10-11-12-20-18-24-22(25-19-20)21-13-16-23(15-4-2)17-14-21;/h4,13-14,16-17,20,22H,2-3,5-12,15,18-19H2,1H3;1H/q+1;/p-1
InChIKeySWJCAJZPILPDKM-UHFFFAOYSA-M
XLogP3.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide
CID 139786316
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium
CID 101009957
6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide
CID 102011282
(2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine
CID 102028978
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium
CID 101009955
3-butyl-1-prop-2-enylpyridin-1-ium chloride
CID 138756865
4-pentan-3-yl-1-prop-2-enylpyridin-1-ium
CID 9114718
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109

Frequently Asked Questions

What is the IUPAC name of 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride?
The IUPAC name of 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride (CID 139786318) is 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride.
What is the SMILES notation for 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride?
The canonical SMILES for 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride is C=CC[n+]1ccc(C2SCC(CCCCCCCCCC)CS2)cc1.[Cl-].
What is the InChIKey of 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride?
The InChIKey is SWJCAJZPILPDKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H36NS2.ClH/c1-3-5-6-7-8-9-10-11-12-20-18-24-22(25-19-20)21-13-16-23(15-4-2)17-14-21;/h4,13-14,16-17,20,22H,2-3,5-12,15,18-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride?
4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride has a molecular weight of 414.12 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-decyl-1,3-dithian-2-yl)-1-prop-2-enylpyridin-1-ium chloride is sourced from PubChem (CID 139786318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).