N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

C13H17N4S+ — CID 22957516

IUPACN,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1cc(/N=N/c2scc[n+]2C)ccc1N(C)C
InChIInChI=1S/C13H17N4S/c1-10-9-11(5-6-12(10)16(2)3)14-15-13-17(4)7-8-18-13/h5-9H,1-4H3/q+1
InChIKeyWBIJDEMUPOARAR-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.36
Rot. Bonds3

About N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 22957516) has the molecular formula C13H17N4S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID22957516
Molecular FormulaC13H17N4S+
Molecular Weight261.37 g/mol
Exact Mass261.12
IUPAC NameN,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1cc(/N=N/c2scc[n+]2C)ccc1N(C)C
InChIInChI=1S/C13H17N4S/c1-10-9-11(5-6-12(10)16(2)3)14-15-13-17(4)7-8-18-13/h5-9H,1-4H3/q+1
InChIKeyWBIJDEMUPOARAR-UHFFFAOYSA-N
XLogP3.36
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.36
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,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 22957516) is N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is Cc1cc(/N=N/c2scc[n+]2C)ccc1N(C)C.
What is the InChIKey of N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is WBIJDEMUPOARAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4S/c1-10-9-11(5-6-12(10)16(2)3)14-15-13-17(4)7-8-18-13/h5-9H,1-4H3/q+1.
What are the key properties of N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 261.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 22957516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).