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

C22H33IN2S — CID 10116911

IUPACN,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCCCCCCCC[n+]1c(C)csc1/C=C/c1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C22H33N2S.HI/c1-5-6-7-8-9-10-17-24-19(2)18-25-22(24)16-13-20-11-14-21(15-12-20)23(3)4;/h11-16,18H,5-10,17H2,1-4H3;1H/q+1;/p-1
InChIKeySXEIZIUSIDGLOV-UHFFFAOYSA-M
MW484.49 g/mol
LogP2.94
Rot. Bonds10

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

N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide (PubChem CID 10116911) has the molecular formula C22H33IN2S and a molecular weight of 484.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
PubChem CID10116911
Molecular FormulaC22H33IN2S
Molecular Weight484.49 g/mol
Exact Mass484.14
IUPAC NameN,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCCCCCCCC[n+]1c(C)csc1/C=C/c1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C22H33N2S.HI/c1-5-6-7-8-9-10-17-24-19(2)18-25-22(24)16-13-20-11-14-21(15-12-20)23(3)4;/h11-16,18H,5-10,17H2,1-4H3;1H/q+1;/p-1
InChIKeySXEIZIUSIDGLOV-UHFFFAOYSA-M
XLogP2.94
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.94
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
CID 10275128
4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 86217737
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
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-[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-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
4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67571860
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide (CID 10116911) is N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide is CCCCCCCC[n+]1c(C)csc1/C=C/c1ccc(N(C)C)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is SXEIZIUSIDGLOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H33N2S.HI/c1-5-6-7-8-9-10-17-24-19(2)18-25-22(24)16-13-20-11-14-21(15-12-20)23(3)4;/h11-16,18H,5-10,17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 484.49 g/mol, XLogP of 2.94, 10 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-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 10116911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).