N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline

C26H25N2S+ — CID 6450243

IUPACN,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2scc(-c3ccc(-c4ccccc4)cc3)[n+]2C)cc1
InChIInChI=1S/C26H25N2S/c1-27(2)24-16-9-20(10-17-24)11-18-26-28(3)25(19-29-26)23-14-12-22(13-15-23)21-7-5-4-6-8-21/h4-19H,1-3H3/q+1
InChIKeyFLIFVPQCMBENHZ-UHFFFAOYSA-N
MW397.57 g/mol
LogP6.14
Rot. Bonds5

About N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 6450243) has the molecular formula C26H25N2S+ and a molecular weight of 397.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID6450243
Molecular FormulaC26H25N2S+
Molecular Weight397.57 g/mol
Exact Mass397.17
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2scc(-c3ccc(-c4ccccc4)cc3)[n+]2C)cc1
InChIInChI=1S/C26H25N2S/c1-27(2)24-16-9-20(10-17-24)11-18-26-28(3)25(19-29-26)23-14-12-22(13-15-23)21-7-5-4-6-8-21/h4-19H,1-3H3/q+1
InChIKeyFLIFVPQCMBENHZ-UHFFFAOYSA-N
XLogP6.14
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline (CID 6450243) is N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2scc(-c3ccc(-c4ccccc4)cc3)[n+]2C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is FLIFVPQCMBENHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2S/c1-27(2)24-16-9-20(10-17-24)11-18-26-28(3)25(19-29-26)23-14-12-22(13-15-23)21-7-5-4-6-8-21/h4-19H,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 397.57 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 6450243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).