N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate

C13H23N3O2 — CID 139205349

IUPACN-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate
SMILESCN(C(=O)[O-])c1n(C(C)(C)C)cc[n+]1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-12(2,3)15-8-9-16(13(4,5)6)10(15)14(7)11(17)18/h8-9H,1-7H3
InChIKeyLIUOSKBFUYIWKW-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.07
Rot. Bonds1

About N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate

N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate (PubChem CID 139205349) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate.

Molecular Properties

Compound NameN-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate
PubChem CID139205349
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate
SMILESCN(C(=O)[O-])c1n(C(C)(C)C)cc[n+]1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-12(2,3)15-8-9-16(13(4,5)6)10(15)14(7)11(17)18/h8-9H,1-7H3
InChIKeyLIUOSKBFUYIWKW-UHFFFAOYSA-N
XLogP1.07
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate?
The IUPAC name of N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate (CID 139205349) is N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate.
What is the SMILES notation for N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate?
The canonical SMILES for N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate is CN(C(=O)[O-])c1n(C(C)(C)C)cc[n+]1C(C)(C)C.
What is the InChIKey of N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate?
The InChIKey is LIUOSKBFUYIWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(2,3)15-8-9-16(13(4,5)6)10(15)14(7)11(17)18/h8-9H,1-7H3.
What are the key properties of N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate?
N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate has a molecular weight of 253.35 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-ditert-butylimidazol-1-ium-2-yl)-N-methylcarbamate is sourced from PubChem (CID 139205349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).