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

C21H25N4O2S+ — CID 59207782

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCOc1ccc(CN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)cc1OC
InChIInChI=1S/C21H25N4O2S/c1-15-12-17(7-8-18(15)22-23-21-24(2)10-11-28-21)25(3)14-16-6-9-19(26-4)20(13-16)27-5/h6-13H,14H2,1-5H3/q+1
InChIKeyRWNPRIVGUHQUTR-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.95
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 59207782) has the molecular formula C21H25N4O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID59207782
Molecular FormulaC21H25N4O2S+
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCOc1ccc(CN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)cc1OC
InChIInChI=1S/C21H25N4O2S/c1-15-12-17(7-8-18(15)22-23-21-24(2)10-11-28-21)25(3)14-16-6-9-19(26-4)20(13-16)27-5/h6-13H,14H2,1-5H3/q+1
InChIKeyRWNPRIVGUHQUTR-UHFFFAOYSA-N
XLogP4.95
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 58992044
N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 59207762
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylaniline
CID 62971006
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610304
N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 154730251
N-methyl-N-[2-[2-[2-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline dichloride
CID 130422065
N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-ethyl-N-methylaniline
CID 106785439
carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 160676728
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133
N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 121365202
2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol
CID 91252810

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 59207782) is N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is COc1ccc(CN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is RWNPRIVGUHQUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O2S/c1-15-12-17(7-8-18(15)22-23-21-24(2)10-11-28-21)25(3)14-16-6-9-19(26-4)20(13-16)27-5/h6-13H,14H2,1-5H3/q+1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 397.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 59207782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).