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

C19H25ClN5O2+ — CID 26457

IUPAC2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H25ClN5O2/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/h6-11,14H,5,12-13H2,1-4H3/q+1/b22-21+
InChIKeyTZXATTMVGZDPHM-QURGRASLSA-N
MW390.90 g/mol
LogP5.20
Rot. Bonds8

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

2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium (PubChem CID 26457) has the molecular formula C19H25ClN5O2+ and a molecular weight of 390.90 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium
PubChem CID26457
Molecular FormulaC19H25ClN5O2+
Molecular Weight390.90 g/mol
Exact Mass390.17
IUPAC Name2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H25ClN5O2/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/h6-11,14H,5,12-13H2,1-4H3/q+1/b22-21+
InChIKeyTZXATTMVGZDPHM-QURGRASLSA-N
XLogP5.20
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.90
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium (CID 26457) is 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium is 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?
The InChIKey is TZXATTMVGZDPHM-QURGRASLSA-N. The full InChI is InChI=1S/C19H25ClN5O2/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/h6-11,14H,5,12-13H2,1-4H3/q+1/b22-21+.
What are the key properties of 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium?
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium has a molecular weight of 390.90 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium is sourced from PubChem (CID 26457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).