2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate

C21H34NO2S+ — CID 10390909

IUPAC2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate
SMILESC[N+]1(CCOC(=O)C(c2ccsc2)C2CCCCC2)CCCCCC1
InChIInChI=1S/C21H34NO2S/c1-22(12-7-2-3-8-13-22)14-15-24-21(23)20(19-11-16-25-17-19)18-9-5-4-6-10-18/h11,16-18,20H,2-10,12-15H2,1H3/q+1
InChIKeyWQWIGYYQGVENDF-UHFFFAOYSA-N
MW364.58 g/mol
LogP4.98
Rot. Bonds6

About 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate

2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate (PubChem CID 10390909) has the molecular formula C21H34NO2S+ and a molecular weight of 364.58 g/mol. Its IUPAC name is 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate.

Molecular Properties

Compound Name2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate
PubChem CID10390909
Molecular FormulaC21H34NO2S+
Molecular Weight364.58 g/mol
Exact Mass364.23
IUPAC Name2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate
SMILESC[N+]1(CCOC(=O)C(c2ccsc2)C2CCCCC2)CCCCCC1
InChIInChI=1S/C21H34NO2S/c1-22(12-7-2-3-8-13-22)14-15-24-21(23)20(19-11-16-25-17-19)18-9-5-4-6-10-18/h11,16-18,20H,2-10,12-15H2,1H3/q+1
InChIKeyWQWIGYYQGVENDF-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate?
The IUPAC name of 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate (CID 10390909) is 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate.
What is the SMILES notation for 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate?
The canonical SMILES for 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate is C[N+]1(CCOC(=O)C(c2ccsc2)C2CCCCC2)CCCCCC1.
What is the InChIKey of 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate?
The InChIKey is WQWIGYYQGVENDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO2S/c1-22(12-7-2-3-8-13-22)14-15-24-21(23)20(19-11-16-25-17-19)18-9-5-4-6-10-18/h11,16-18,20H,2-10,12-15H2,1H3/q+1.
What are the key properties of 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate?
2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate has a molecular weight of 364.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate is sourced from PubChem (CID 10390909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).