2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide

C17H21IN2 — CID 171669051

IUPAC2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCc1cc(/C=C/c2cccc[n+]2C)c(C)n1C1CC1.[I-]
InChIInChI=1S/C17H21N2.HI/c1-13-12-15(14(2)19(13)17-9-10-17)7-8-16-6-4-5-11-18(16)3;/h4-8,11-12,17H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyHNXZVYTYTVALHC-UHFFFAOYSA-M
MW380.27 g/mol
LogP0.44
Rot. Bonds3

About 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide

2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 171669051) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID171669051
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCc1cc(/C=C/c2cccc[n+]2C)c(C)n1C1CC1.[I-]
InChIInChI=1S/C17H21N2.HI/c1-13-12-15(14(2)19(13)17-9-10-17)7-8-16-6-4-5-11-18(16)3;/h4-8,11-12,17H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyHNXZVYTYTVALHC-UHFFFAOYSA-M
XLogP0.44
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide (CID 171669051) is 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide is Cc1cc(/C=C/c2cccc[n+]2C)c(C)n1C1CC1.[I-].
What is the InChIKey of 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is HNXZVYTYTVALHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N2.HI/c1-13-12-15(14(2)19(13)17-9-10-17)7-8-16-6-4-5-11-18(16)3;/h4-8,11-12,17H,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 380.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 171669051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).