(1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate

C12H24N2O2 — CID 138983580

IUPAC(1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate
SMILESCC(C)(C)N1C=C[NH+](C(C)(C)C)C1C([O-])O
InChIInChI=1S/C12H23N2O2/c1-11(2,3)13-7-8-14(12(4,5)6)9(13)10(15)16/h7-10,15H,1-6H3/q-1/p+1
InChIKeyRRUNUOPDPKBBPB-UHFFFAOYSA-O
MW228.34 g/mol
LogP-0.74
Rot. Bonds1

About (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate

(1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate (PubChem CID 138983580) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate.

Molecular Properties

Compound Name(1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate
PubChem CID138983580
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate
SMILESCC(C)(C)N1C=C[NH+](C(C)(C)C)C1C([O-])O
InChIInChI=1S/C12H23N2O2/c1-11(2,3)13-7-8-14(12(4,5)6)9(13)10(15)16/h7-10,15H,1-6H3/q-1/p+1
InChIKeyRRUNUOPDPKBBPB-UHFFFAOYSA-O
XLogP-0.74
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 5-0.74
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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Related Compounds

(1,3-ditert-butyl-2H-imidazol-2-yl)methanediol
CID 134964084
(1,3-Ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)methanediol
CID 135085226

Frequently Asked Questions

What is the IUPAC name of (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate?
The IUPAC name of (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate (CID 138983580) is (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate.
What is the SMILES notation for (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate?
The canonical SMILES for (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate is CC(C)(C)N1C=C[NH+](C(C)(C)C)C1C([O-])O.
What is the InChIKey of (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate?
The InChIKey is RRUNUOPDPKBBPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N2O2/c1-11(2,3)13-7-8-14(12(4,5)6)9(13)10(15)16/h7-10,15H,1-6H3/q-1/p+1.
What are the key properties of (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate?
(1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate has a molecular weight of 228.34 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-ditert-butyl-1,2-dihydroimidazol-1-ium-2-yl)-hydroxymethanolate is sourced from PubChem (CID 138983580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).