N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide

C10H12ClIN3+ — CID 175537363

IUPACN-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide
SMILESClc1ccccc1CNN1C#[N+]CC1.I
InChIInChI=1S/C10H11ClN3.HI/c11-10-4-2-1-3-9(10)7-13-14-6-5-12-8-14;/h1-4,13H,5-7H2;1H/q+1;
InChIKeyAHJRWSGAYNNYAL-UHFFFAOYSA-N
MW336.58 g/mol
LogP2.57
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide

N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide (PubChem CID 175537363) has the molecular formula C10H12ClIN3+ and a molecular weight of 336.58 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide
PubChem CID175537363
Molecular FormulaC10H12ClIN3+
Molecular Weight336.58 g/mol
Exact Mass335.98
IUPAC NameN-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide
SMILESClc1ccccc1CNN1C#[N+]CC1.I
InChIInChI=1S/C10H11ClN3.HI/c11-10-4-2-1-3-9(10)7-13-14-6-5-12-8-14;/h1-4,13H,5-7H2;1H/q+1;
InChIKeyAHJRWSGAYNNYAL-UHFFFAOYSA-N
XLogP2.57
TPSA19.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 79090892
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CID 18778415
1-(azetidin-2-yl)-N-[(2-chlorophenyl)methyl]methanesulfonamide
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[(2-chlorophenyl)methylamino]methanethiol
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N-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
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N-[(2-chlorophenyl)methyl]-1-[(2R)-piperidin-2-yl]methanamine
CID 95731898
N-[(2-chlorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3448161
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
N-[(2-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9281567
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
1-[(2-chlorophenyl)methylsulfamoyl]piperidine-4-carboxylic acid
CID 60858419

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide (CID 175537363) is N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide is Clc1ccccc1CNN1C#[N+]CC1.I.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide?
The InChIKey is AHJRWSGAYNNYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN3.HI/c11-10-4-2-1-3-9(10)7-13-14-6-5-12-8-14;/h1-4,13H,5-7H2;1H/q+1;.
What are the key properties of N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide?
N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide has a molecular weight of 336.58 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2,3-didehydro-4,5-dihydroimidazol-3-ium-1-amine;hydroiodide is sourced from PubChem (CID 175537363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).