1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide

C12H16IN3 — CID 46906720

IUPAC1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cccc1/C=C/c1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C12H16N3.HI/c1-13-8-4-5-11(13)6-7-12-14(2)9-10-15(12)3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyNLMFXDUVWZLFSE-UHFFFAOYSA-M
MW329.19 g/mol
LogP-1.64
Rot. Bonds2

About 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide

1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide (PubChem CID 46906720) has the molecular formula C12H16IN3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide
PubChem CID46906720
Molecular FormulaC12H16IN3
Molecular Weight329.19 g/mol
Exact Mass329.04
IUPAC Name1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cccc1/C=C/c1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C12H16N3.HI/c1-13-8-4-5-11(13)6-7-12-14(2)9-10-15(12)3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyNLMFXDUVWZLFSE-UHFFFAOYSA-M
XLogP-1.64
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide?
The IUPAC name of 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide (CID 46906720) is 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide is Cn1cccc1/C=C/c1n(C)cc[n+]1C.[I-].
What is the InChIKey of 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide?
The InChIKey is NLMFXDUVWZLFSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N3.HI/c1-13-8-4-5-11(13)6-7-12-14(2)9-10-15(12)3;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide?
1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide has a molecular weight of 329.19 g/mol, XLogP of -1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]imidazol-1-ium iodide is sourced from PubChem (CID 46906720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).