1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium

C21H38N4+2 — CID 101368966

IUPAC1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium
SMILESCC(C)(C)C[n+]1ccn(C(n2cc[n+](CC(C)(C)C)c2)C(C)(C)C)c1
InChIInChI=1S/C21H38N4/c1-19(2,3)14-22-10-12-24(16-22)18(21(7,8)9)25-13-11-23(17-25)15-20(4,5)6/h10-13,16-18H,14-15H2,1-9H3/q+2
InChIKeyLPKGFWHLSKMULS-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.05
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium

1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium (PubChem CID 101368966) has the molecular formula C21H38N4+2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium
PubChem CID101368966
Molecular FormulaC21H38N4+2
Molecular Weight346.56 g/mol
Exact Mass346.31
IUPAC Name1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium
SMILESCC(C)(C)C[n+]1ccn(C(n2cc[n+](CC(C)(C)C)c2)C(C)(C)C)c1
InChIInChI=1S/C21H38N4/c1-19(2,3)14-22-10-12-24(16-22)18(21(7,8)9)25-13-11-23(17-25)15-20(4,5)6/h10-13,16-18H,14-15H2,1-9H3/q+2
InChIKeyLPKGFWHLSKMULS-UHFFFAOYSA-N
XLogP4.05
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
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 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium (CID 101368966) is 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium is CC(C)(C)C[n+]1ccn(C(n2cc[n+](CC(C)(C)C)c2)C(C)(C)C)c1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium?
The InChIKey is LPKGFWHLSKMULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4/c1-19(2,3)14-22-10-12-24(16-22)18(21(7,8)9)25-13-11-23(17-25)15-20(4,5)6/h10-13,16-18H,14-15H2,1-9H3/q+2.
What are the key properties of 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium?
1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium has a molecular weight of 346.56 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[1-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-2,2-dimethylpropyl]imidazol-1-ium is sourced from PubChem (CID 101368966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).