2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium

C23H29ClN3O2S+ — CID 72510780

IUPAC2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium
SMILESCCCCC(CC)CN(C)c1ccc([N+]#N)c(S(=O)(=O)C=Cc2ccccc2Cl)c1
InChIInChI=1S/C23H29ClN3O2S/c1-4-6-9-18(5-2)17-27(3)20-12-13-22(26-25)23(16-20)30(28,29)15-14-19-10-7-8-11-21(19)24/h7-8,10-16,18H,4-6,9,17H2,1-3H3/q+1
InChIKeyLQNGCOQBLLAAAJ-UHFFFAOYSA-N
MW447.02 g/mol
LogP6.92
Rot. Bonds10

About 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium

2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium (PubChem CID 72510780) has the molecular formula C23H29ClN3O2S+ and a molecular weight of 447.02 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium
PubChem CID72510780
Molecular FormulaC23H29ClN3O2S+
Molecular Weight447.02 g/mol
Exact Mass446.17
IUPAC Name2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium
SMILESCCCCC(CC)CN(C)c1ccc([N+]#N)c(S(=O)(=O)C=Cc2ccccc2Cl)c1
InChIInChI=1S/C23H29ClN3O2S/c1-4-6-9-18(5-2)17-27(3)20-12-13-22(26-25)23(16-20)30(28,29)15-14-19-10-7-8-11-21(19)24/h7-8,10-16,18H,4-6,9,17H2,1-3H3/q+1
InChIKeyLQNGCOQBLLAAAJ-UHFFFAOYSA-N
XLogP6.92
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium 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-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium
CID 20734103
(Z,3R,4R)-1-(2-chlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-ol
CID 98523239
2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 10414447
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681
2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide
CID 144577375
N-chloro-N-(2-ethylhexyl)benzamide
CID 150667226
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
4-chloro-3-(dimethylsulfamoyl)-N-(2-ethylhexyl)benzamide
CID 55334750
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium?
The IUPAC name of 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium (CID 72510780) is 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium is CCCCC(CC)CN(C)c1ccc([N+]#N)c(S(=O)(=O)C=Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium?
The InChIKey is LQNGCOQBLLAAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN3O2S/c1-4-6-9-18(5-2)17-27(3)20-12-13-22(26-25)23(16-20)30(28,29)15-14-19-10-7-8-11-21(19)24/h7-8,10-16,18H,4-6,9,17H2,1-3H3/q+1.
What are the key properties of 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium?
2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium has a molecular weight of 447.02 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium is sourced from PubChem (CID 72510780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).