N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline

C21H25N3S2+2 — CID 89324018

IUPACN-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline
SMILESCN(CCSc1scc[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1
InChIInChI=1S/C21H25N3S2/c1-22-12-10-19(11-13-22)5-4-18-6-8-20(9-7-18)23(2)14-16-25-21-24(3)15-17-26-21/h4-13,15,17H,14,16H2,1-3H3/q+2
InChIKeyTZBGPNFNJRIGPZ-UHFFFAOYSA-N
MW383.59 g/mol
LogP3.80
Rot. Bonds7

About N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline

N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline (PubChem CID 89324018) has the molecular formula C21H25N3S2+2 and a molecular weight of 383.59 g/mol. Its IUPAC name is N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound NameN-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline
PubChem CID89324018
Molecular FormulaC21H25N3S2+2
Molecular Weight383.59 g/mol
Exact Mass383.15
IUPAC NameN-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline
SMILESCN(CCSc1scc[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1
InChIInChI=1S/C21H25N3S2/c1-22-12-10-19(11-13-22)5-4-18-6-8-20(9-7-18)23(2)14-16-25-21-24(3)15-17-26-21/h4-13,15,17H,14,16H2,1-3H3/q+2
InChIKeyTZBGPNFNJRIGPZ-UHFFFAOYSA-N
XLogP3.80
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline?
The IUPAC name of N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline (CID 89324018) is N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline is CN(CCSc1scc[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.
What is the InChIKey of N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline?
The InChIKey is TZBGPNFNJRIGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S2/c1-22-12-10-19(11-13-22)5-4-18-6-8-20(9-7-18)23(2)14-16-25-21-24(3)15-17-26-21/h4-13,15,17H,14,16H2,1-3H3/q+2.
What are the key properties of N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline?
N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline has a molecular weight of 383.59 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 89324018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).