Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide

C12H15IN2S — CID 209189

IUPACN,N-dimethyl-4-(3-methyl-1,3-thiazol-3-ium-2-yl)aniline iodide
SMILESC[N+]1=C(SC=C1)C2=CC=C(C=C2)N(C)C.[I-]
InChIInChI=1S/C12H15N2S.HI/c1-13(2)11-6-4-10(5-7-11)12-14(3)8-9-15-12;/h4-9H,1-3H3;1H/q+1;/p-1
InChIKeyOVYAFIHLZVPBRQ-UHFFFAOYSA-M
MW346.23 g/mol
LogP—
Rot. Bonds2

About Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide

Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide (PubChem CID 209189) has the molecular formula C12H15IN2S and a molecular weight of 346.23 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-methyl-1,3-thiazol-3-ium-2-yl)aniline iodide.

Molecular Properties

Compound NameThiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide
PubChem CID209189
Molecular FormulaC12H15IN2S
Molecular Weight346.23 g/mol
Exact Mass346.00
IUPAC NameN,N-dimethyl-4-(3-methyl-1,3-thiazol-3-ium-2-yl)aniline iodide
SMILESC[N+]1=C(SC=C1)C2=CC=C(C=C2)N(C)C.[I-]
InChIInChI=1S/C12H15N2S.HI/c1-13(2)11-6-4-10(5-7-11)12-14(3)8-9-15-12;/h4-9H,1-3H3;1H/q+1;/p-1
InChIKeyOVYAFIHLZVPBRQ-UHFFFAOYSA-M
XLogP—
TPSA35.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity200

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide?
The IUPAC name of Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide (CID 209189) is N,N-dimethyl-4-(3-methyl-1,3-thiazol-3-ium-2-yl)aniline iodide.
What is the SMILES notation for Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide?
The canonical SMILES for Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide is C[N+]1=C(SC=C1)C2=CC=C(C=C2)N(C)C.[I-].
What is the InChIKey of Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide?
The InChIKey is OVYAFIHLZVPBRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2S.HI/c1-13(2)11-6-4-10(5-7-11)12-14(3)8-9-15-12;/h4-9H,1-3H3;1H/q+1;/p-1.
What are the key properties of Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide?
Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide has a molecular weight of 346.23 g/mol, XLogP of not available, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Thiazolium, 2-(p-(dimethylamino)phenyl)-3-methyl-, iodide is sourced from PubChem (CID 209189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).