(1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide

C9H17IN2 — CID 70537818

IUPAC(1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide
SMILESCc1ccn(C)c1[N+](C)(C)C.[I-]
InChIInChI=1S/C9H17N2.HI/c1-8-6-7-10(2)9(8)11(3,4)5;/h6-7H,1-5H3;1H/q+1;/p-1
InChIKeyZFBQGWROANDWIR-UHFFFAOYSA-M
MW280.15 g/mol
LogP-1.47
Rot. Bonds1

About (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide

(1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide (PubChem CID 70537818) has the molecular formula C9H17IN2 and a molecular weight of 280.15 g/mol. Its IUPAC name is (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide.

Molecular Properties

Compound Name(1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide
PubChem CID70537818
Molecular FormulaC9H17IN2
Molecular Weight280.15 g/mol
Exact Mass280.04
IUPAC Name(1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide
SMILESCc1ccn(C)c1[N+](C)(C)C.[I-]
InChIInChI=1S/C9H17N2.HI/c1-8-6-7-10(2)9(8)11(3,4)5;/h6-7H,1-5H3;1H/q+1;/p-1
InChIKeyZFBQGWROANDWIR-UHFFFAOYSA-M
XLogP-1.47
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethylpyrrole-2-thiol
CID 89383103
4,7-dimethylpyrrolo[3,2-b]pyridine
CID 91903080
1,3-dimethylpyrrole-2-carboxamide
CID 67113597
2-(2-iodophenyl)-1,3-dimethylpyrrole
CID 144995528
1,4-dimethyl-3-propylpyridin-2-one
CID 177030296
2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate
CID 66972788
7-chloro-6-fluoro-1,5-dimethylindole
CID 129149052
1,7-dimethylpyrrolo[3,2-c]pyridine
CID 130352000
1,4-dimethylpyridin-2-imine;hydroiodide
CID 90654291
2,5,6-trimethylisoquinolin-1-one
CID 155037395
N-(1,2-dimethylpyrrol-3-yl)-N'-methylmethanimidamide
CID 123666520
6-bromo-1,4-dimethylindole
CID 122697922

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide?
The IUPAC name of (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide (CID 70537818) is (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide.
What is the SMILES notation for (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide?
The canonical SMILES for (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide is Cc1ccn(C)c1[N+](C)(C)C.[I-].
What is the InChIKey of (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide?
The InChIKey is ZFBQGWROANDWIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.HI/c1-8-6-7-10(2)9(8)11(3,4)5;/h6-7H,1-5H3;1H/q+1;/p-1.
What are the key properties of (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide?
(1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide has a molecular weight of 280.15 g/mol, XLogP of -1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrrol-2-yl)-trimethylazanium iodide is sourced from PubChem (CID 70537818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).