1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide

C21H31IN2S — CID 66779183

IUPAC1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide
SMILESCCCCCCC[n+]1c(C(=Cc2ccccc2)N(C)C)csc1C.[I-]
InChIInChI=1S/C21H31N2S.HI/c1-5-6-7-8-12-15-23-18(2)24-17-21(23)20(22(3)4)16-19-13-10-9-11-14-19;/h9-11,13-14,16-17H,5-8,12,15H2,1-4H3;1H/q+1;/p-1
InChIKeyAIUVUXNUYVIDRV-UHFFFAOYSA-M
MW470.46 g/mol
LogP2.38
Rot. Bonds9

About 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide

1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide (PubChem CID 66779183) has the molecular formula C21H31IN2S and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide.

Molecular Properties

Compound Name1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide
PubChem CID66779183
Molecular FormulaC21H31IN2S
Molecular Weight470.46 g/mol
Exact Mass470.13
IUPAC Name1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide
SMILESCCCCCCC[n+]1c(C(=Cc2ccccc2)N(C)C)csc1C.[I-]
InChIInChI=1S/C21H31N2S.HI/c1-5-6-7-8-12-15-23-18(2)24-17-21(23)20(22(3)4)16-19-13-10-9-11-14-19;/h9-11,13-14,16-17H,5-8,12,15H2,1-4H3;1H/q+1;/p-1
InChIKeyAIUVUXNUYVIDRV-UHFFFAOYSA-M
XLogP2.38
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 ≤ 52.38
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

3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
3-heptyl-N,N,2-trimethyl-4-(2-phenylethenyl)-1,3-thiazol-3-ium-5-amine iodide
CID 66779185
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
CID 59324088
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
[(Z)-2-chlorooct-1-enyl]benzene
CID 15271116
hexan-1-ol;2-(1-phenylbut-1-en-2-yloxy)but-1-enylbenzene
CID 175128455
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
(Z)-1-(butylamino)-2-phenylethenol
CID 134892949
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002

Frequently Asked Questions

What is the IUPAC name of 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide?
The IUPAC name of 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide (CID 66779183) is 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide.
What is the SMILES notation for 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide?
The canonical SMILES for 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide is CCCCCCC[n+]1c(C(=Cc2ccccc2)N(C)C)csc1C.[I-].
What is the InChIKey of 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide?
The InChIKey is AIUVUXNUYVIDRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N2S.HI/c1-5-6-7-8-12-15-23-18(2)24-17-21(23)20(22(3)4)16-19-13-10-9-11-14-19;/h9-11,13-14,16-17H,5-8,12,15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide?
1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide has a molecular weight of 470.46 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide is sourced from PubChem (CID 66779183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).