2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide

C12H22IN3 — CID 67009267

IUPAC2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide
SMILESC1CCC2CN(C3=NCC[NH2+]3)CCC2C1.[I-]
InChIInChI=1S/C12H21N3.HI/c1-2-4-11-9-15(8-5-10(11)3-1)12-13-6-7-14-12;/h10-11H,1-9H2,(H,13,14);1H
InChIKeyLUEYRRQWFONEAE-UHFFFAOYSA-N
MW335.23 g/mol
LogP-2.56
Rot. Bonds

About 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide

2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide (PubChem CID 67009267) has the molecular formula C12H22IN3 and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide
PubChem CID67009267
Molecular FormulaC12H22IN3
Molecular Weight335.23 g/mol
Exact Mass335.09
IUPAC Name2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide
SMILESC1CCC2CN(C3=NCC[NH2+]3)CCC2C1.[I-]
InChIInChI=1S/C12H21N3.HI/c1-2-4-11-9-15(8-5-10(11)3-1)12-13-6-7-14-12;/h10-11H,1-9H2,(H,13,14);1H
InChIKeyLUEYRRQWFONEAE-UHFFFAOYSA-N
XLogP-2.56
TPSA32.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide (CID 67009267) is 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide is C1CCC2CN(C3=NCC[NH2+]3)CCC2C1.[I-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide?
The InChIKey is LUEYRRQWFONEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3.HI/c1-2-4-11-9-15(8-5-10(11)3-1)12-13-6-7-14-12;/h10-11H,1-9H2,(H,13,14);1H.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide?
2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide has a molecular weight of 335.23 g/mol, XLogP of -2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline iodide is sourced from PubChem (CID 67009267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).