1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane

C68H139N8+ — CID 157497961

IUPAC1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)c1cccn1C(C)(C)C.CC(C)(C)c1cncn1C(C)(C)C.CC(C)(C)c1nccn1C(C)(C)C.C[n+]1ccc(C(C)(C)C)n1C(C)(C)C
InChIInChI=1S/C12H23N2.C12H25N.C12H21N.2C11H20N2.5C2H6/c1-11(2,3)10-8-9-13(7)14(10)12(4,5)6;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12-8-13(9)11(4,5)6;1-10(2,3)9-12-7-8-13(9)11(4,5)6;5*1-2/h8-9H,1-7H3;10H,7-9H2,1-6H3;7-9H,1-6H3;2*7-8H,1-6H3;5*1-2H3/q+1;;;;;;;;;
InChIKeyXXPOTFHYGRLTNO-UHFFFAOYSA-N
MW1068.92 g/mol
LogP20.20
Rot. Bonds

About 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane

1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane (PubChem CID 157497961) has the molecular formula C68H139N8+ and a molecular weight of 1068.92 g/mol. Its IUPAC name is 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane.

Molecular Properties

Compound Name1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane
PubChem CID157497961
Molecular FormulaC68H139N8+
Molecular Weight1068.92 g/mol
Exact Mass1068.11
IUPAC Name1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)c1cccn1C(C)(C)C.CC(C)(C)c1cncn1C(C)(C)C.CC(C)(C)c1nccn1C(C)(C)C.C[n+]1ccc(C(C)(C)C)n1C(C)(C)C
InChIInChI=1S/C12H23N2.C12H25N.C12H21N.2C11H20N2.5C2H6/c1-11(2,3)10-8-9-13(7)14(10)12(4,5)6;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12-8-13(9)11(4,5)6;1-10(2,3)9-12-7-8-13(9)11(4,5)6;5*1-2/h8-9H,1-7H3;10H,7-9H2,1-6H3;7-9H,1-6H3;2*7-8H,1-6H3;5*1-2H3/q+1;;;;;;;;;
InChIKeyXXPOTFHYGRLTNO-UHFFFAOYSA-N
XLogP20.20
TPSA52.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.92
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane?
The IUPAC name of 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane (CID 157497961) is 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane.
What is the SMILES notation for 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane?
The canonical SMILES for 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane is CC.CC.CC.CC.CC.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)c1cccn1C(C)(C)C.CC(C)(C)c1cncn1C(C)(C)C.CC(C)(C)c1nccn1C(C)(C)C.C[n+]1ccc(C(C)(C)C)n1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane?
The InChIKey is XXPOTFHYGRLTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2.C12H25N.C12H21N.2C11H20N2.5C2H6/c1-11(2,3)10-8-9-13(7)14(10)12(4,5)6;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12-8-13(9)11(4,5)6;1-10(2,3)9-12-7-8-13(9)11(4,5)6;5*1-2/h8-9H,1-7H3;10H,7-9H2,1-6H3;7-9H,1-6H3;2*7-8H,1-6H3;5*1-2H3/q+1;;;;;;;;;.
What are the key properties of 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane?
1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane has a molecular weight of 1068.92 g/mol, XLogP of 20.20, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;2,3-ditert-butyl-1-methylpyrazol-1-ium;1,2-ditert-butylpyrrole;1,2-ditert-butylpyrrolidine;ethane is sourced from PubChem (CID 157497961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).