1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium

C11H21N2+ — CID 11590734

IUPAC1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1C(C)C
InChIInChI=1S/C11H21N2/c1-5-6-7-13-9-8-12(4)11(13)10(2)3/h8-10H,5-7H2,1-4H3/q+1
InChIKeyZLMAETGBIKJUJN-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.24
Rot. Bonds4

About 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium

1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium (PubChem CID 11590734) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium
PubChem CID11590734
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1C(C)C
InChIInChI=1S/C11H21N2/c1-5-6-7-13-9-8-12(4)11(13)10(2)3/h8-10H,5-7H2,1-4H3/q+1
InChIKeyZLMAETGBIKJUJN-UHFFFAOYSA-N
XLogP2.24
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium?
The IUPAC name of 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium (CID 11590734) is 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium?
The canonical SMILES for 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium is CCCCn1cc[n+](C)c1C(C)C.
What is the InChIKey of 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium?
The InChIKey is ZLMAETGBIKJUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-5-6-7-13-9-8-12(4)11(13)10(2)3/h8-10H,5-7H2,1-4H3/q+1.
What are the key properties of 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium?
1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium has a molecular weight of 181.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2-propan-2-ylimidazol-3-ium is sourced from PubChem (CID 11590734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).