N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride

C7H12ClN3O — CID 3053344

IUPACN,N,3-trimethylimidazol-3-ium-1-carboxamide chloride
SMILESCN(C)C(=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C7H12N3O.ClH/c1-8(2)7(11)10-5-4-9(3)6-10;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyMUIABSJHPSJBEJ-UHFFFAOYSA-M
MW189.65 g/mol
LogP-3.15
Rot. Bonds

About N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride

N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride (PubChem CID 3053344) has the molecular formula C7H12ClN3O and a molecular weight of 189.65 g/mol. Its IUPAC name is N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride.

Molecular Properties

Compound NameN,N,3-trimethylimidazol-3-ium-1-carboxamide chloride
PubChem CID3053344
Molecular FormulaC7H12ClN3O
Molecular Weight189.65 g/mol
Exact Mass189.07
IUPAC NameN,N,3-trimethylimidazol-3-ium-1-carboxamide chloride
SMILESCN(C)C(=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C7H12N3O.ClH/c1-8(2)7(11)10-5-4-9(3)6-10;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyMUIABSJHPSJBEJ-UHFFFAOYSA-M
XLogP-3.15
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.65
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-Imidazol-1-yl)ethanone
CID 17174
1-Methylimidazole
CID 1390
Butylimidazole
CID 61347
1,2-Dimethylimidazole
CID 15617
1-Vinylimidazole
CID 66171
1,1'-Carbonyldiimidazole
CID 68263
1-Butyl-3-methylimidazolium chloride
CID 2734161
1-Ethyl-3-methylimidazolium chloride
CID 2734160
n-Propylimidazole
CID 118785
1-Ethyl-3-methylimidazolium iodide
CID 11075478
1-Methyl-3-propylimidazolium Iodide
CID 12971008
1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
CID 11159638

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride?
The IUPAC name of N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride (CID 3053344) is N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride.
What is the SMILES notation for N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride?
The canonical SMILES for N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride is CN(C)C(=O)n1cc[n+](C)c1.[Cl-].
What is the InChIKey of N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride?
The InChIKey is MUIABSJHPSJBEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N3O.ClH/c1-8(2)7(11)10-5-4-9(3)6-10;/h4-6H,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride?
N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride has a molecular weight of 189.65 g/mol, XLogP of -3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethylimidazol-3-ium-1-carboxamide chloride is sourced from PubChem (CID 3053344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).