1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium

C19H37N2O2+ — CID 175946069

IUPAC1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium
SMILESCCC(C)OCCCCn1cc[n+](CCCCOC(C)CC)c1
InChIInChI=1S/C19H37N2O2/c1-5-18(3)22-15-9-7-11-20-13-14-21(17-20)12-8-10-16-23-19(4)6-2/h13-14,17-19H,5-12,15-16H2,1-4H3/q+1
InChIKeyLWLQRDXLFBXAMB-UHFFFAOYSA-N
MW325.52 g/mol
LogP3.97
Rot. Bonds14

About 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium

1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium (PubChem CID 175946069) has the molecular formula C19H37N2O2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium
PubChem CID175946069
Molecular FormulaC19H37N2O2+
Molecular Weight325.52 g/mol
Exact Mass325.28
IUPAC Name1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium
SMILESCCC(C)OCCCCn1cc[n+](CCCCOC(C)CC)c1
InChIInChI=1S/C19H37N2O2/c1-5-18(3)22-15-9-7-11-20-13-14-21(17-20)12-8-10-16-23-19(4)6-2/h13-14,17-19H,5-12,15-16H2,1-4H3/q+1
InChIKeyLWLQRDXLFBXAMB-UHFFFAOYSA-N
XLogP3.97
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1,3-bis(6-methylheptyl)imidazol-1-ium
CID 87129414
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium (CID 175946069) is 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium is CCC(C)OCCCCn1cc[n+](CCCCOC(C)CC)c1.
What is the InChIKey of 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium?
The InChIKey is LWLQRDXLFBXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2O2/c1-5-18(3)22-15-9-7-11-20-13-14-21(17-20)12-8-10-16-23-19(4)6-2/h13-14,17-19H,5-12,15-16H2,1-4H3/q+1.
What are the key properties of 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium?
1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium has a molecular weight of 325.52 g/mol, XLogP of 3.97, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium is sourced from PubChem (CID 175946069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).