2-butylsulfanylethyl-diethyl-octadecylazanium

C28H60NS+ — CID 14625663

IUPAC2-butylsulfanylethyl-diethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCSCCCC
InChIInChI=1S/C28H60NS/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(7-3,8-4)26-28-30-27-10-6-2/h5-28H2,1-4H3/q+1
InChIKeyMJVSXQWNYJXUSL-UHFFFAOYSA-N
MW442.86 g/mol
LogP9.64
Rot. Bonds25

About 2-butylsulfanylethyl-diethyl-octadecylazanium

2-butylsulfanylethyl-diethyl-octadecylazanium (PubChem CID 14625663) has the molecular formula C28H60NS+ and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-butylsulfanylethyl-diethyl-octadecylazanium.

Molecular Properties

Compound Name2-butylsulfanylethyl-diethyl-octadecylazanium
PubChem CID14625663
Molecular FormulaC28H60NS+
Molecular Weight442.86 g/mol
Exact Mass442.44
IUPAC Name2-butylsulfanylethyl-diethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCSCCCC
InChIInChI=1S/C28H60NS/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(7-3,8-4)26-28-30-27-10-6-2/h5-28H2,1-4H3/q+1
InChIKeyMJVSXQWNYJXUSL-UHFFFAOYSA-N
XLogP9.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butylsulfanylethyl-diethyl-octadecylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiazolidine, 3-(5-(octylthio)pentyl)-, hydrochloride
CID 3038862
Thiazolidine, 3-(5-(decylthio)pentyl)-, hydrochloride
CID 3038864
Thiazolidine, 3-(6-(octylthio)hexyl)-, hydrochloride
CID 3038878
Thiazolidine, 3-(6-(nonylthio)hexyl)-, hydrochloride
CID 3038880
Dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride
CID 25268922
Decyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269619
Dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269621
Butylsulfanylmethyl-dodecyl-dimethyl-ammonium
CID 480912
9-Ethyl-9-thioniaheptadecylenebis(triethylammonium) triiodide
CID 135121818
Ethanamine, N-[(dodecylthio)methyl]-N-ethyl-
CID 328285
4-Cetylthiamorpholine
CID 429748
1-Dodecanaminium, N,N,N-triethyl-12-mercapto-, bromide
CID 11552684

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanylethyl-diethyl-octadecylazanium?
The IUPAC name of 2-butylsulfanylethyl-diethyl-octadecylazanium (CID 14625663) is 2-butylsulfanylethyl-diethyl-octadecylazanium.
What is the SMILES notation for 2-butylsulfanylethyl-diethyl-octadecylazanium?
The canonical SMILES for 2-butylsulfanylethyl-diethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCSCCCC.
What is the InChIKey of 2-butylsulfanylethyl-diethyl-octadecylazanium?
The InChIKey is MJVSXQWNYJXUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60NS/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(7-3,8-4)26-28-30-27-10-6-2/h5-28H2,1-4H3/q+1.
What are the key properties of 2-butylsulfanylethyl-diethyl-octadecylazanium?
2-butylsulfanylethyl-diethyl-octadecylazanium has a molecular weight of 442.86 g/mol, XLogP of 9.64, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylethyl-diethyl-octadecylazanium is sourced from PubChem (CID 14625663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).