1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium

C14H24N4+2 — CID 90831327

IUPAC1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1-c1n(CC)cc[n+]1C
InChIInChI=1S/C14H24N4/c1-5-7-8-18-12-10-16(4)14(18)13-15(3)9-11-17(13)6-2/h9-12H,5-8H2,1-4H3/q+2
InChIKeyDHVOZUAPZMPUQC-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.43
Rot. Bonds5

About 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium

1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium (PubChem CID 90831327) has the molecular formula C14H24N4+2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
PubChem CID90831327
Molecular FormulaC14H24N4+2
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1-c1n(CC)cc[n+]1C
InChIInChI=1S/C14H24N4/c1-5-7-8-18-12-10-16(4)14(18)13-15(3)9-11-17(13)6-2/h9-12H,5-8H2,1-4H3/q+2
InChIKeyDHVOZUAPZMPUQC-UHFFFAOYSA-N
XLogP1.43
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.43
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-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
The IUPAC name of 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium (CID 90831327) is 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium is CCCCn1cc[n+](C)c1-c1n(CC)cc[n+]1C.
What is the InChIKey of 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
The InChIKey is DHVOZUAPZMPUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-5-7-8-18-12-10-16(4)14(18)13-15(3)9-11-17(13)6-2/h9-12H,5-8H2,1-4H3/q+2.
What are the key properties of 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium has a molecular weight of 248.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium is sourced from PubChem (CID 90831327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).