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

C26H25IN2S — CID 6510276

IUPACN,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2scc(-c3ccc(-c4ccccc4)cc3)[n+]2C)cc1.[I-]
InChIInChI=1S/C26H25N2S.HI/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;1H/q+1;/p-1
InChIKeyMASAXPHKNKHIES-UHFFFAOYSA-M
MW524.47 g/mol
LogP3.15
Rot. Bonds5

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

N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide (PubChem CID 6510276) has the molecular formula C26H25IN2S and a molecular weight of 524.47 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 iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide
PubChem CID6510276
Molecular FormulaC26H25IN2S
Molecular Weight524.47 g/mol
Exact Mass524.08
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2scc(-c3ccc(-c4ccccc4)cc3)[n+]2C)cc1.[I-]
InChIInChI=1S/C26H25N2S.HI/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;1H/q+1;/p-1
InChIKeyMASAXPHKNKHIES-UHFFFAOYSA-M
XLogP3.15
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 53.15
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': 'iodine', '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 iodide?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide (CID 6510276) is N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide.
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 iodide?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide is CN(C)c1ccc(/C=C/c2scc(-c3ccc(-c4ccccc4)cc3)[n+]2C)cc1.[I-].
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 iodide?
The InChIKey is MASAXPHKNKHIES-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2S.HI/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;1H/q+1;/p-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 iodide?
N,N-dimethyl-4-[(E)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline iodide has a molecular weight of 524.47 g/mol, XLogP of 3.15, 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 iodide is sourced from PubChem (CID 6510276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).