1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium

C15H26N4+2 — CID 67973076

IUPAC1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium
SMILESCCCC[N+]1(C[N+]2(CCCC)C=CN=C2)C=CN=C1
InChIInChI=1S/C15H26N4/c1-3-5-9-18(11-7-16-13-18)15-19(10-6-4-2)12-8-17-14-19/h7-8,11-14H,3-6,9-10,15H2,1-2H3/q+2
InChIKeyFMDOEHVHVGHZNT-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.20
Rot. Bonds8

About 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium

1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium (PubChem CID 67973076) has the molecular formula C15H26N4+2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium
PubChem CID67973076
Molecular FormulaC15H26N4+2
Molecular Weight262.40 g/mol
Exact Mass262.21
IUPAC Name1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium
SMILESCCCC[N+]1(C[N+]2(CCCC)C=CN=C2)C=CN=C1
InChIInChI=1S/C15H26N4/c1-3-5-9-18(11-7-16-13-18)15-19(10-6-4-2)12-8-17-14-19/h7-8,11-14H,3-6,9-10,15H2,1-2H3/q+2
InChIKeyFMDOEHVHVGHZNT-UHFFFAOYSA-N
XLogP3.20
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium?
The IUPAC name of 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium (CID 67973076) is 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium.
What is the SMILES notation for 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium?
The canonical SMILES for 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium is CCCC[N+]1(C[N+]2(CCCC)C=CN=C2)C=CN=C1.
What is the InChIKey of 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium?
The InChIKey is FMDOEHVHVGHZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-3-5-9-18(11-7-16-13-18)15-19(10-6-4-2)12-8-17-14-19/h7-8,11-14H,3-6,9-10,15H2,1-2H3/q+2.
What are the key properties of 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium?
1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium has a molecular weight of 262.40 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(1-butylimidazol-1-ium-1-yl)methyl]imidazol-1-ium is sourced from PubChem (CID 67973076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).