N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline

C20H23N4S+ — CID 59207781

IUPACN-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline
SMILESCC[n+]1ccsc1/N=N/c1ccc(N(C)Cc2ccccc2)cc1C
InChIInChI=1S/C20H23N4S/c1-4-24-12-13-25-20(24)22-21-19-11-10-18(14-16(19)2)23(3)15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3/q+1
InChIKeyVUFJELZLVWNUKJ-UHFFFAOYSA-N
MW351.50 g/mol
LogP5.42
Rot. Bonds6

About N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline

N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline (PubChem CID 59207781) has the molecular formula C20H23N4S+ and a molecular weight of 351.50 g/mol. Its IUPAC name is N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline
PubChem CID59207781
Molecular FormulaC20H23N4S+
Molecular Weight351.50 g/mol
Exact Mass351.16
IUPAC NameN-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline
SMILESCC[n+]1ccsc1/N=N/c1ccc(N(C)Cc2ccccc2)cc1C
InChIInChI=1S/C20H23N4S/c1-4-24-12-13-25-20(24)22-21-19-11-10-18(14-16(19)2)23(3)15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3/q+1
InChIKeyVUFJELZLVWNUKJ-UHFFFAOYSA-N
XLogP5.42
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 55.42
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline?
The IUPAC name of N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline (CID 59207781) is N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline.
What is the SMILES notation for N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline?
The canonical SMILES for N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline is CC[n+]1ccsc1/N=N/c1ccc(N(C)Cc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline?
The InChIKey is VUFJELZLVWNUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4S/c1-4-24-12-13-25-20(24)22-21-19-11-10-18(14-16(19)2)23(3)15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3/q+1.
What are the key properties of N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline?
N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline has a molecular weight of 351.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline is sourced from PubChem (CID 59207781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).