3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide

C21H31IN2S — CID 66779185

IUPAC3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide
SMILESCCCCCCC[n+]1c(C)sc(N(C)C)c1C=Cc1ccccc1.[I-]
InChIInChI=1S/C21H31N2S.HI/c1-5-6-7-8-12-17-23-18(2)24-21(22(3)4)20(23)16-15-19-13-10-9-11-14-19;/h9-11,13-16H,5-8,12,17H2,1-4H3;1H/q+1;/p-1
InChIKeyWVUOPBSOWQHUDD-UHFFFAOYSA-M
MW470.46 g/mol
LogP2.55
Rot. Bonds9

About 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide

3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide (PubChem CID 66779185) has the molecular formula C21H31IN2S and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide.

Molecular Properties

Compound Name3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide
PubChem CID66779185
Molecular FormulaC21H31IN2S
Molecular Weight470.46 g/mol
Exact Mass470.13
IUPAC Name3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide
SMILESCCCCCCC[n+]1c(C)sc(N(C)C)c1C=Cc1ccccc1.[I-]
InChIInChI=1S/C21H31N2S.HI/c1-5-6-7-8-12-17-23-18(2)24-21(22(3)4)20(23)16-15-19-13-10-9-11-14-19;/h9-11,13-16H,5-8,12,17H2,1-4H3;1H/q+1;/p-1
InChIKeyWVUOPBSOWQHUDD-UHFFFAOYSA-M
XLogP2.55
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide
CID 66779183
4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 123975977
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
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
pentan-1-ol;(E)-stilbene
CID 172553874
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide?
The IUPAC name of 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide (CID 66779185) is 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide.
What is the SMILES notation for 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide?
The canonical SMILES for 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide is CCCCCCC[n+]1c(C)sc(N(C)C)c1C=Cc1ccccc1.[I-].
What is the InChIKey of 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide?
The InChIKey is WVUOPBSOWQHUDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N2S.HI/c1-5-6-7-8-12-17-23-18(2)24-21(22(3)4)20(23)16-15-19-13-10-9-11-14-19;/h9-11,13-16H,5-8,12,17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide?
3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide has a molecular weight of 470.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide is sourced from PubChem (CID 66779185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).