4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline

C15H17ClN4O — CID 18720661

IUPAC4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Cl)c[n+]2[O-])cc1
InChIInChI=1S/C15H17ClN4O/c1-3-19(4-2)14-8-6-13(7-9-14)17-18-15-10-5-12(16)11-20(15)21/h5-11H,3-4H2,1-2H3/b18-17+
InChIKeyNCIWQWPJKJSSPO-ISLYRVAYSA-N
MW304.78 g/mol
LogP4.24
Rot. Bonds5

About 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline

4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline (PubChem CID 18720661) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
PubChem CID18720661
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Cl)c[n+]2[O-])cc1
InChIInChI=1S/C15H17ClN4O/c1-3-19(4-2)14-8-6-13(7-9-14)17-18-15-10-5-12(16)11-20(15)21/h5-11H,3-4H2,1-2H3/b18-17+
InChIKeyNCIWQWPJKJSSPO-ISLYRVAYSA-N
XLogP4.24
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline (CID 18720661) is 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/N=N/c2ccc(Cl)c[n+]2[O-])cc1.
What is the InChIKey of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
The InChIKey is NCIWQWPJKJSSPO-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-3-19(4-2)14-8-6-13(7-9-14)17-18-15-10-5-12(16)11-20(15)21/h5-11H,3-4H2,1-2H3/b18-17+.
What are the key properties of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline has a molecular weight of 304.78 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline is sourced from PubChem (CID 18720661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).