4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C21H33N2S+ — CID 69451250

IUPAC4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCC[N+]1=C(C=Cc2ccc(N(C)C)cc2)SCC1C
InChIInChI=1S/C21H33N2S/c1-5-6-7-8-9-16-23-18(2)17-24-21(23)15-12-19-10-13-20(14-11-19)22(3)4/h10-15,18H,5-9,16-17H2,1-4H3/q+1
InChIKeyHILVZGLMVLCIRB-UHFFFAOYSA-N
MW345.58 g/mol
LogP5.28
Rot. Bonds9

About 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 69451250) has the molecular formula C21H33N2S+ and a molecular weight of 345.58 g/mol. Its IUPAC name is 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID69451250
Molecular FormulaC21H33N2S+
Molecular Weight345.58 g/mol
Exact Mass345.24
IUPAC Name4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCC[N+]1=C(C=Cc2ccc(N(C)C)cc2)SCC1C
InChIInChI=1S/C21H33N2S/c1-5-6-7-8-9-16-23-18(2)17-24-21(23)15-12-19-10-13-20(14-11-19)22(3)4/h10-15,18H,5-9,16-17H2,1-4H3/q+1
InChIKeyHILVZGLMVLCIRB-UHFFFAOYSA-N
XLogP5.28
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.58
LogP ≤ 55.28
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde
CID 90979411
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 70461135
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 123975977
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 69451250) is 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CCCCCCC[N+]1=C(C=Cc2ccc(N(C)C)cc2)SCC1C.
What is the InChIKey of 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is HILVZGLMVLCIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2S/c1-5-6-7-8-9-16-23-18(2)17-24-21(23)15-12-19-10-13-20(14-11-19)22(3)4/h10-15,18H,5-9,16-17H2,1-4H3/q+1.
What are the key properties of 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 345.58 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 69451250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).