4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

C15H19IN2S — CID 86217737

IUPAC4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCc1csc(C=Cc2ccc(N(C)C)cc2)[n+]1C.[I-]
InChIInChI=1S/C15H19N2S.HI/c1-12-11-18-15(17(12)4)10-7-13-5-8-14(9-6-13)16(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyNIIHCNHCEHXBDS-UHFFFAOYSA-M
MW386.30 g/mol
LogP0.12
Rot. Bonds3

About 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 86217737) has the molecular formula C15H19IN2S and a molecular weight of 386.30 g/mol. Its IUPAC name is 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID86217737
Molecular FormulaC15H19IN2S
Molecular Weight386.30 g/mol
Exact Mass386.03
IUPAC Name4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCc1csc(C=Cc2ccc(N(C)C)cc2)[n+]1C.[I-]
InChIInChI=1S/C15H19N2S.HI/c1-12-11-18-15(17(12)4)10-7-13-5-8-14(9-6-13)16(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyNIIHCNHCEHXBDS-UHFFFAOYSA-M
XLogP0.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 50.12
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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Related Compounds

3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium
CID 59693491
4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 131738684
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
CID 10275128
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 86217737) is 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is Cc1csc(C=Cc2ccc(N(C)C)cc2)[n+]1C.[I-].
What is the InChIKey of 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is NIIHCNHCEHXBDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N2S.HI/c1-12-11-18-15(17(12)4)10-7-13-5-8-14(9-6-13)16(2)3;/h5-11H,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 386.30 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 86217737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).