2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium

C27H53N2+ — CID 175798462

IUPAC2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium
SMILESCCCCC(CC)(C1=NC(CC)=C(C)[N+]1(C)CC)C(CC)(CCCC)C(C)CC
InChIInChI=1S/C27H53N2/c1-11-18-20-26(15-5,22(8)13-3)27(16-6,21-19-12-2)25-28-24(14-4)23(9)29(25,10)17-7/h22H,11-21H2,1-10H3/q+1
InChIKeyQBKYVHZSFIJRBH-UHFFFAOYSA-N
MW405.74 g/mol
LogP8.73
Rot. Bonds14

About 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium

2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium (PubChem CID 175798462) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium.

Molecular Properties

Compound Name2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium
PubChem CID175798462
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium
SMILESCCCCC(CC)(C1=NC(CC)=C(C)[N+]1(C)CC)C(CC)(CCCC)C(C)CC
InChIInChI=1S/C27H53N2/c1-11-18-20-26(15-5,22(8)13-3)27(16-6,21-19-12-2)25-28-24(14-4)23(9)29(25,10)17-7/h22H,11-21H2,1-10H3/q+1
InChIKeyQBKYVHZSFIJRBH-UHFFFAOYSA-N
XLogP8.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.74
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium?
The IUPAC name of 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium (CID 175798462) is 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium.
What is the SMILES notation for 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium?
The canonical SMILES for 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium is CCCCC(CC)(C1=NC(CC)=C(C)[N+]1(C)CC)C(CC)(CCCC)C(C)CC.
What is the InChIKey of 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium?
The InChIKey is QBKYVHZSFIJRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2/c1-11-18-20-26(15-5,22(8)13-3)27(16-6,21-19-12-2)25-28-24(14-4)23(9)29(25,10)17-7/h22H,11-21H2,1-10H3/q+1.
What are the key properties of 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium?
2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium has a molecular weight of 405.74 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium is sourced from PubChem (CID 175798462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).