2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide

C34H59N2O2S+ — CID 58689986

IUPAC2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide
SMILESCCCCCCCCCC[N+]1(CCCCCCCCCC)C(C2=CC(C)(C)N(CC)c3ccccc32)S1(=O)=O
InChIInChI=1S/C34H59N2O2S/c1-6-9-11-13-15-17-19-23-27-36(28-24-20-18-16-14-12-10-7-2)33(39(36,37)38)31-29-34(4,5)35(8-3)32-26-22-21-25-30(31)32/h21-22,25-26,29,33H,6-20,23-24,27-28H2,1-5H3/q+1
InChIKeyXCHZBYVIAJIHER-UHFFFAOYSA-N
MW559.93 g/mol
LogP9.46
Rot. Bonds20

About 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide

2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide (PubChem CID 58689986) has the molecular formula C34H59N2O2S+ and a molecular weight of 559.93 g/mol. Its IUPAC name is 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide.

Molecular Properties

Compound Name2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide
PubChem CID58689986
Molecular FormulaC34H59N2O2S+
Molecular Weight559.93 g/mol
Exact Mass559.43
IUPAC Name2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide
SMILESCCCCCCCCCC[N+]1(CCCCCCCCCC)C(C2=CC(C)(C)N(CC)c3ccccc32)S1(=O)=O
InChIInChI=1S/C34H59N2O2S/c1-6-9-11-13-15-17-19-23-27-36(28-24-20-18-16-14-12-10-7-2)33(39(36,37)38)31-29-34(4,5)35(8-3)32-26-22-21-25-30(31)32/h21-22,25-26,29,33H,6-20,23-24,27-28H2,1-5H3/q+1
InChIKeyXCHZBYVIAJIHER-UHFFFAOYSA-N
XLogP9.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.93
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide 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

2,2,4-trimethyl-1-[2-(2,2,4-trimethylquinolin-1-yl)ethyl]quinoline
CID 21265392
1'-ethylspiro[cyclopropane-1,2'-indole]-3'-one
CID 12701939
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 2794541
5-methyl-10-octadecylphenazine
CID 10813380
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
9-nonyl-9H-fluorene
CID 22568532
3-ethyl-2-pentyl-2-phenyl-1H-quinazolin-4-one
CID 54778185
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
2-bromo-1,3-dihexadecyl-2H-benzimidazole
CID 175104565
5-octylbenzo[b]phosphindole 5-oxide
CID 68843154
2-butyl-2-methyl-3-propyl-1H-quinazolin-4-one
CID 54777782

Frequently Asked Questions

What is the IUPAC name of 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide?
The IUPAC name of 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide (CID 58689986) is 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide.
What is the SMILES notation for 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide?
The canonical SMILES for 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide is CCCCCCCCCC[N+]1(CCCCCCCCCC)C(C2=CC(C)(C)N(CC)c3ccccc32)S1(=O)=O.
What is the InChIKey of 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide?
The InChIKey is XCHZBYVIAJIHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N2O2S/c1-6-9-11-13-15-17-19-23-27-36(28-24-20-18-16-14-12-10-7-2)33(39(36,37)38)31-29-34(4,5)35(8-3)32-26-22-21-25-30(31)32/h21-22,25-26,29,33H,6-20,23-24,27-28H2,1-5H3/q+1.
What are the key properties of 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide?
2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide has a molecular weight of 559.93 g/mol, XLogP of 9.46, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-didecyl-3-(1-ethyl-2,2-dimethylquinolin-4-yl)thiaziridin-2-ium 1,1-dioxide is sourced from PubChem (CID 58689986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).