4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide

C21H36BrNOS — CID 139786316

IUPAC4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide
SMILESCCCCCCCCCCC1COC(c2cc[n+](CC)cc2)SC1.[Br-]
InChIInChI=1S/C21H36NOS.BrH/c1-3-5-6-7-8-9-10-11-12-19-17-23-21(24-18-19)20-13-15-22(4-2)16-14-20;/h13-16,19,21H,3-12,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyKHWNRCOUCQSRLH-UHFFFAOYSA-M
MW430.50 g/mol
LogP2.91
Rot. Bonds11

About 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide

4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide (PubChem CID 139786316) has the molecular formula C21H36BrNOS and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide.

Molecular Properties

Compound Name4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide
PubChem CID139786316
Molecular FormulaC21H36BrNOS
Molecular Weight430.50 g/mol
Exact Mass429.17
IUPAC Name4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide
SMILESCCCCCCCCCCC1COC(c2cc[n+](CC)cc2)SC1.[Br-]
InChIInChI=1S/C21H36NOS.BrH/c1-3-5-6-7-8-9-10-11-12-19-17-23-21(24-18-19)20-13-15-22(4-2)16-14-20;/h13-16,19,21H,3-12,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyKHWNRCOUCQSRLH-UHFFFAOYSA-M
XLogP2.91
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide?
The IUPAC name of 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide (CID 139786316) is 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide.
What is the SMILES notation for 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide?
The canonical SMILES for 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide is CCCCCCCCCCC1COC(c2cc[n+](CC)cc2)SC1.[Br-].
What is the InChIKey of 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide?
The InChIKey is KHWNRCOUCQSRLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36NOS.BrH/c1-3-5-6-7-8-9-10-11-12-19-17-23-21(24-18-19)20-13-15-22(4-2)16-14-20;/h13-16,19,21H,3-12,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide?
4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide has a molecular weight of 430.50 g/mol, XLogP of 2.91, 11 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-oxathian-2-yl)-1-ethylpyridin-1-ium bromide is sourced from PubChem (CID 139786316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).