2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide

C10H18BrN3O2 — CID 140566136

IUPAC2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide
SMILESCCCC(NC(=O)C[NH+]1C=CN=C1)OC.[Br-]
InChIInChI=1S/C10H17N3O2.BrH/c1-3-4-10(15-2)12-9(14)7-13-6-5-11-8-13;/h5-6,8,10H,3-4,7H2,1-2H3,(H,12,14);1H
InChIKeyLSBXTHYRDDBKRJ-UHFFFAOYSA-N
MW292.18 g/mol
LogP-3.72
Rot. Bonds6

About 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide

2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide (PubChem CID 140566136) has the molecular formula C10H18BrN3O2 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide.

Molecular Properties

Compound Name2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide
PubChem CID140566136
Molecular FormulaC10H18BrN3O2
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC Name2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide
SMILESCCCC(NC(=O)C[NH+]1C=CN=C1)OC.[Br-]
InChIInChI=1S/C10H17N3O2.BrH/c1-3-4-10(15-2)12-9(14)7-13-6-5-11-8-13;/h5-6,8,10H,3-4,7H2,1-2H3,(H,12,14);1H
InChIKeyLSBXTHYRDDBKRJ-UHFFFAOYSA-N
XLogP-3.72
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 5-3.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide?
The IUPAC name of 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide (CID 140566136) is 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide.
What is the SMILES notation for 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide?
The canonical SMILES for 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide is CCCC(NC(=O)C[NH+]1C=CN=C1)OC.[Br-].
What is the InChIKey of 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide?
The InChIKey is LSBXTHYRDDBKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2.BrH/c1-3-4-10(15-2)12-9(14)7-13-6-5-11-8-13;/h5-6,8,10H,3-4,7H2,1-2H3,(H,12,14);1H.
What are the key properties of 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide?
2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide has a molecular weight of 292.18 g/mol, XLogP of -3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-1-ium-1-yl)-N-(1-methoxybutyl)acetamide bromide is sourced from PubChem (CID 140566136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).