1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium

C19H37N2+ — CID 142459296

IUPAC1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
SMILESCC(C)(C)CCCCCCCC[n+]1ccn(C(C)(C)C)c1
InChIInChI=1S/C19H37N2/c1-18(2,3)13-11-9-7-8-10-12-14-20-15-16-21(17-20)19(4,5)6/h15-17H,7-14H2,1-6H3/q+1
InChIKeyKQYSJUIVXVHEOT-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.31
Rot. Bonds8

About 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium

1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium (PubChem CID 142459296) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium.

Molecular Properties

Compound Name1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
PubChem CID142459296
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
SMILESCC(C)(C)CCCCCCCC[n+]1ccn(C(C)(C)C)c1
InChIInChI=1S/C19H37N2/c1-18(2,3)13-11-9-7-8-10-12-14-20-15-16-21(17-20)19(4,5)6/h15-17H,7-14H2,1-6H3/q+1
InChIKeyKQYSJUIVXVHEOT-UHFFFAOYSA-N
XLogP5.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium?
The IUPAC name of 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium (CID 142459296) is 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium.
What is the SMILES notation for 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium?
The canonical SMILES for 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium is CC(C)(C)CCCCCCCC[n+]1ccn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium?
The InChIKey is KQYSJUIVXVHEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/c1-18(2,3)13-11-9-7-8-10-12-14-20-15-16-21(17-20)19(4,5)6/h15-17H,7-14H2,1-6H3/q+1.
What are the key properties of 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium?
1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium has a molecular weight of 293.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium is sourced from PubChem (CID 142459296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).