1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium

C13H28NS+ — CID 123614473

IUPAC1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium
SMILESC=C([N+](C)(C)C)S1(CCCCCC)CC1
InChIInChI=1S/C13H28NS/c1-6-7-8-9-10-15(11-12-15)13(2)14(3,4)5/h2,6-12H2,1,3-5H3/q+1
InChIKeyFCRADJARMIRVAL-UHFFFAOYSA-N
MW230.44 g/mol
LogP3.56
Rot. Bonds7

About 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium

1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium (PubChem CID 123614473) has the molecular formula C13H28NS+ and a molecular weight of 230.44 g/mol. Its IUPAC name is 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium.

Molecular Properties

Compound Name1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium
PubChem CID123614473
Molecular FormulaC13H28NS+
Molecular Weight230.44 g/mol
Exact Mass230.19
IUPAC Name1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium
SMILESC=C([N+](C)(C)C)S1(CCCCCC)CC1
InChIInChI=1S/C13H28NS/c1-6-7-8-9-10-15(11-12-15)13(2)14(3,4)5/h2,6-12H2,1,3-5H3/q+1
InChIKeyFCRADJARMIRVAL-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfanyl-N,N-dimethylethenamine
CID 44720585
1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine
CID 123743121
1-(1-Butylthiiran-1-yl)ethenyl-trimethylazanium
CID 123806529
N,N-diethyl-1-hexan-2-ylsulfanylethenamine
CID 158552579

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium?
The IUPAC name of 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium (CID 123614473) is 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium.
What is the SMILES notation for 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium?
The canonical SMILES for 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium is C=C([N+](C)(C)C)S1(CCCCCC)CC1.
What is the InChIKey of 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium?
The InChIKey is FCRADJARMIRVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NS/c1-6-7-8-9-10-15(11-12-15)13(2)14(3,4)5/h2,6-12H2,1,3-5H3/q+1.
What are the key properties of 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium?
1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium has a molecular weight of 230.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexylthiiran-1-yl)ethenyl-trimethylazanium is sourced from PubChem (CID 123614473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).