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

C19H21N4S+ — CID 87610236

IUPACN-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
SMILESCc1csc(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)[n+]1C
InChIInChI=1S/C19H21N4S/c1-15-14-24-19(23(15)3)21-20-17-9-11-18(12-10-17)22(2)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3/q+1
InChIKeyQGMRWJPEMMXYCR-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.93
Rot. Bonds5

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

N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline (PubChem CID 87610236) has the molecular formula C19H21N4S+ and a molecular weight of 337.47 g/mol. Its IUPAC name is N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
PubChem CID87610236
Molecular FormulaC19H21N4S+
Molecular Weight337.47 g/mol
Exact Mass337.15
IUPAC NameN-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
SMILESCc1csc(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)[n+]1C
InChIInChI=1S/C19H21N4S/c1-15-14-24-19(23(15)3)21-20-17-9-11-18(12-10-17)22(2)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3/q+1
InChIKeyQGMRWJPEMMXYCR-UHFFFAOYSA-N
XLogP4.93
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.93
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-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline?
The IUPAC name of N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline (CID 87610236) is N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline.
What is the SMILES notation for N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline?
The canonical SMILES for N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline is Cc1csc(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)[n+]1C.
What is the InChIKey of N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline?
The InChIKey is QGMRWJPEMMXYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N4S/c1-15-14-24-19(23(15)3)21-20-17-9-11-18(12-10-17)22(2)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3/q+1.
What are the key properties of N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline?
N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline has a molecular weight of 337.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline is sourced from PubChem (CID 87610236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).