2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide

C9H14Cl2IN3O — CID 17190106

IUPAC2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide
SMILESC[n+]1ccn(CCCNC(=O)C(Cl)Cl)c1.[I-]
InChIInChI=1S/C9H13Cl2N3O.HI/c1-13-5-6-14(7-13)4-2-3-12-9(15)8(10)11;/h5-8H,2-4H2,1H3;1H
InChIKeyJJCQKNITQLQMHI-UHFFFAOYSA-N
MW378.04 g/mol
LogP-2.37
Rot. Bonds5

About 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide

2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide (PubChem CID 17190106) has the molecular formula C9H14Cl2IN3O and a molecular weight of 378.04 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide
PubChem CID17190106
Molecular FormulaC9H14Cl2IN3O
Molecular Weight378.04 g/mol
Exact Mass376.96
IUPAC Name2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide
SMILESC[n+]1ccn(CCCNC(=O)C(Cl)Cl)c1.[I-]
InChIInChI=1S/C9H13Cl2N3O.HI/c1-13-5-6-14(7-13)4-2-3-12-9(15)8(10)11;/h5-8H,2-4H2,1H3;1H
InChIKeyJJCQKNITQLQMHI-UHFFFAOYSA-N
XLogP-2.37
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.04
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide?
The IUPAC name of 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide (CID 17190106) is 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide.
What is the SMILES notation for 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide?
The canonical SMILES for 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide is C[n+]1ccn(CCCNC(=O)C(Cl)Cl)c1.[I-].
What is the InChIKey of 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide?
The InChIKey is JJCQKNITQLQMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O.HI/c1-13-5-6-14(7-13)4-2-3-12-9(15)8(10)11;/h5-8H,2-4H2,1H3;1H.
What are the key properties of 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide?
2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide has a molecular weight of 378.04 g/mol, XLogP of -2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]acetamide iodide is sourced from PubChem (CID 17190106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).