2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide

C24H40INO2S3 — CID 24740923

IUPAC2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC(=O)CCCCCCCCCCSC(=S)SCc1ccccc1.[I-]
InChIInChI=1S/C24H40NO2S3.HI/c1-25(2,3)18-19-27-23(26)17-13-8-6-4-5-7-9-14-20-29-24(28)30-21-22-15-11-10-12-16-22;/h10-12,15-16H,4-9,13-14,17-21H2,1-3H3;1H/q+1;/p-1
InChIKeyUTMPNRYEUUXZCB-UHFFFAOYSA-M
MW597.69 g/mol
LogP3.70
Rot. Bonds16

About 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide

2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide (PubChem CID 24740923) has the molecular formula C24H40INO2S3 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide
PubChem CID24740923
Molecular FormulaC24H40INO2S3
Molecular Weight597.69 g/mol
Exact Mass597.13
IUPAC Name2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC(=O)CCCCCCCCCCSC(=S)SCc1ccccc1.[I-]
InChIInChI=1S/C24H40NO2S3.HI/c1-25(2,3)18-19-27-23(26)17-13-8-6-4-5-7-9-14-20-29-24(28)30-21-22-15-11-10-12-16-22;/h10-12,15-16H,4-9,13-14,17-21H2,1-3H3;1H/q+1;/p-1
InChIKeyUTMPNRYEUUXZCB-UHFFFAOYSA-M
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide 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

trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
bis(3-phenylpropyl) decanedioate
CID 91710064
benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 151509953
benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
CID 18528273
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
CID 10369846
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide?
The IUPAC name of 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide (CID 24740923) is 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide?
The canonical SMILES for 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide is C[N+](C)(C)CCOC(=O)CCCCCCCCCCSC(=S)SCc1ccccc1.[I-].
What is the InChIKey of 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide?
The InChIKey is UTMPNRYEUUXZCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H40NO2S3.HI/c1-25(2,3)18-19-27-23(26)17-13-8-6-4-5-7-9-14-20-29-24(28)30-21-22-15-11-10-12-16-22;/h10-12,15-16H,4-9,13-14,17-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide?
2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide has a molecular weight of 597.69 g/mol, XLogP of 3.70, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide is sourced from PubChem (CID 24740923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).