triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium

C17H30NOS+ — CID 141271617

IUPACtriethyl-[5-(4-sulfanylphenoxy)pentyl]azanium
SMILESCC[N+](CC)(CC)CCCCCOc1ccc(S)cc1
InChIInChI=1S/C17H29NOS/c1-4-18(5-2,6-3)14-8-7-9-15-19-16-10-12-17(20)13-11-16/h10-13H,4-9,14-15H2,1-3H3/p+1
InChIKeyCWVQSZYNTYCLKG-UHFFFAOYSA-O
MW296.50 g/mol
LogP4.40
Rot. Bonds10

About triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium

triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium (PubChem CID 141271617) has the molecular formula C17H30NOS+ and a molecular weight of 296.50 g/mol. Its IUPAC name is triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium.

Molecular Properties

Compound Nametriethyl-[5-(4-sulfanylphenoxy)pentyl]azanium
PubChem CID141271617
Molecular FormulaC17H30NOS+
Molecular Weight296.50 g/mol
Exact Mass296.20
IUPAC Nametriethyl-[5-(4-sulfanylphenoxy)pentyl]azanium
SMILESCC[N+](CC)(CC)CCCCCOc1ccc(S)cc1
InChIInChI=1S/C17H29NOS/c1-4-18(5-2,6-3)14-8-7-9-15-19-16-10-12-17(20)13-11-16/h10-13H,4-9,14-15H2,1-3H3/p+1
InChIKeyCWVQSZYNTYCLKG-UHFFFAOYSA-O
XLogP4.40
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

triethyl(12-phenoxydodecyl)azanium bromide
CID 42631033
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide
CID 159603734
4-[2-(4-sulfanylphenoxy)ethoxy]benzenethiol
CID 23290224
pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376407
sodium;hydride;4-propoxybenzenethiol
CID 175496916
2-(4-tert-butylphenoxy)ethyl-triethylazanium
CID 3026407
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide
CID 3026634

Frequently Asked Questions

What is the IUPAC name of triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium?
The IUPAC name of triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium (CID 141271617) is triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium.
What is the SMILES notation for triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium?
The canonical SMILES for triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium is CC[N+](CC)(CC)CCCCCOc1ccc(S)cc1.
What is the InChIKey of triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium?
The InChIKey is CWVQSZYNTYCLKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29NOS/c1-4-18(5-2,6-3)14-8-7-9-15-19-16-10-12-17(20)13-11-16/h10-13H,4-9,14-15H2,1-3H3/p+1.
What are the key properties of triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium?
triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium has a molecular weight of 296.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium is sourced from PubChem (CID 141271617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).