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

C17H22ClN4+ — CID 89078711

IUPAC3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(C)c[n+]2C)c(Cl)c1
InChIInChI=1S/C17H22ClN4/c1-5-22(6-2)14-8-9-16(15(18)11-14)19-20-17-10-7-13(3)12-21(17)4/h7-12H,5-6H2,1-4H3/q+1
InChIKeyCDZVMQCJWUUSNY-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.73
Rot. Bonds5

About 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline

3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline (PubChem CID 89078711) has the molecular formula C17H22ClN4+ and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
PubChem CID89078711
Molecular FormulaC17H22ClN4+
Molecular Weight317.84 g/mol
Exact Mass317.15
IUPAC Name3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(C)c[n+]2C)c(Cl)c1
InChIInChI=1S/C17H22ClN4/c1-5-22(6-2)14-8-9-16(15(18)11-14)19-20-17-10-7-13(3)12-21(17)4/h7-12H,5-6H2,1-4H3/q+1
InChIKeyCDZVMQCJWUUSNY-UHFFFAOYSA-N
XLogP4.73
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
The IUPAC name of 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline (CID 89078711) is 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline.
What is the SMILES notation for 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
The canonical SMILES for 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/N=N/c2ccc(C)c[n+]2C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
The InChIKey is CDZVMQCJWUUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN4/c1-5-22(6-2)14-8-9-16(15(18)11-14)19-20-17-10-7-13(3)12-21(17)4/h7-12H,5-6H2,1-4H3/q+1.
What are the key properties of 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline?
3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline has a molecular weight of 317.84 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline is sourced from PubChem (CID 89078711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).