N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide

C11H20N3O+ — CID 153315469

IUPACN-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide
SMILESCCn1cc[n+](C)c1C(=O)NC(C)(C)C
InChIInChI=1S/C11H19N3O/c1-6-14-8-7-13(5)10(14)9(15)12-11(2,3)4/h7-8H,6H2,1-5H3/p+1
InChIKeyYZWHVXDYKJWRAH-UHFFFAOYSA-O
MW210.30 g/mol
LogP0.86
Rot. Bonds2

About N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide

N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide (PubChem CID 153315469) has the molecular formula C11H20N3O+ and a molecular weight of 210.30 g/mol. Its IUPAC name is N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide
PubChem CID153315469
Molecular FormulaC11H20N3O+
Molecular Weight210.30 g/mol
Exact Mass210.16
IUPAC NameN-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide
SMILESCCn1cc[n+](C)c1C(=O)NC(C)(C)C
InChIInChI=1S/C11H19N3O/c1-6-14-8-7-13(5)10(14)9(15)12-11(2,3)4/h7-8H,6H2,1-5H3/p+1
InChIKeyYZWHVXDYKJWRAH-UHFFFAOYSA-O
XLogP0.86
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide?
The IUPAC name of N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide (CID 153315469) is N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide.
What is the SMILES notation for N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide?
The canonical SMILES for N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide is CCn1cc[n+](C)c1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide?
The InChIKey is YZWHVXDYKJWRAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N3O/c1-6-14-8-7-13(5)10(14)9(15)12-11(2,3)4/h7-8H,6H2,1-5H3/p+1.
What are the key properties of N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide?
N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide has a molecular weight of 210.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide is sourced from PubChem (CID 153315469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).