2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate

C21H28ClN5O4 — CID 21149635

IUPAC2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
SMILESCC(=O)[O-].CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H25ClN5O2.C2H4O2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;1-2(3)4/h6-11,14H,5,12-13H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b22-21+;
InChIKeyICJCWNOPJWXPER-QUABFQRHSA-M
MW449.94 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate

2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate (PubChem CID 21149635) has the molecular formula C21H28ClN5O4 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
PubChem CID21149635
Molecular FormulaC21H28ClN5O4
Molecular Weight449.94 g/mol
Exact Mass449.18
IUPAC Name2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
SMILESCC(=O)[O-].CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H25ClN5O2.C2H4O2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;1-2(3)4/h6-11,14H,5,12-13H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b22-21+;
InChIKeyICJCWNOPJWXPER-QUABFQRHSA-M
XLogP3.95
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate 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

3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one
CID 58321209
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline
CID 56843392
3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid
CID 11016688
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]acetate
CID 11767695
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
CID 89258111
N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
CID 3019926
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate?
The IUPAC name of 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate (CID 21149635) is 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate.
What is the SMILES notation for 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate?
The canonical SMILES for 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate is CC(=O)[O-].CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate?
The InChIKey is ICJCWNOPJWXPER-QUABFQRHSA-M. The full InChI is InChI=1S/C19H25ClN5O2.C2H4O2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;1-2(3)4/h6-11,14H,5,12-13H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b22-21+;.
What are the key properties of 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate?
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate has a molecular weight of 449.94 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate is sourced from PubChem (CID 21149635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).