N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide

C10H14BrN3O — CID 661290

IUPACN,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide
SMILESC#CCn1cc[n+](CC(=O)N(C)C)c1.[Br-]
InChIInChI=1S/C10H14N3O.BrH/c1-4-5-12-6-7-13(9-12)8-10(14)11(2)3;/h1,6-7,9H,5,8H2,2-3H3;1H/q+1;/p-1
InChIKeyFCULSRUHGNOIRJ-UHFFFAOYSA-M
MW272.15 g/mol
LogP-3.50
Rot. Bonds3

About N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide

N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide (PubChem CID 661290) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide
PubChem CID661290
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC NameN,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide
SMILESC#CCn1cc[n+](CC(=O)N(C)C)c1.[Br-]
InChIInChI=1S/C10H14N3O.BrH/c1-4-5-12-6-7-13(9-12)8-10(14)11(2)3;/h1,6-7,9H,5,8H2,2-3H3;1H/q+1;/p-1
InChIKeyFCULSRUHGNOIRJ-UHFFFAOYSA-M
XLogP-3.50
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1H-Imidazol-1-yl)ethanone
CID 17174
1-methyl-1H-imidazole-2-carboxamide
CID 447041
1-Butyrylimidazole
CID 643404
1-(4-Imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 15065548
N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide
CID 15065557
N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylacetamide
CID 15065559
methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065563
1-(4-Imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea
CID 15065573
1-(4-Imidazol-1-ylbut-2-ynyl)-3-methylimidazolidin-2-one
CID 15065577
1,3-Dihydro-1-[4-(1H-imidazol-1-yl)-2-butynyl]-3-methyl-2H-imidazol-2-one
CID 15065579
N-(4-imidazol-1-ylbut-2-ynyl)acetamide
CID 15065586
N-methyl-N-[5-(2-methylimidazol-1-yl)pent-3-yn-2-yl]acetamide
CID 19902300

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide?
The IUPAC name of N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide (CID 661290) is N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide.
What is the SMILES notation for N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide?
The canonical SMILES for N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide is C#CCn1cc[n+](CC(=O)N(C)C)c1.[Br-].
What is the InChIKey of N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide?
The InChIKey is FCULSRUHGNOIRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N3O.BrH/c1-4-5-12-6-7-13(9-12)8-10(14)11(2)3;/h1,6-7,9H,5,8H2,2-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide?
N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide has a molecular weight of 272.15 g/mol, XLogP of -3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-prop-2-ynylimidazol-1-ium-1-yl)acetamide bromide is sourced from PubChem (CID 661290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).