1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

C14H24N4+2 — CID 11392995

IUPAC1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C14H24N4/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18/h9-14H,3-8H2,1-2H3/q+2
InChIKeyQADKPXXGGLHNBS-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.20
Rot. Bonds7

About 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (PubChem CID 11392995) has the molecular formula C14H24N4+2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
PubChem CID11392995
Molecular FormulaC14H24N4+2
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C14H24N4/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18/h9-14H,3-8H2,1-2H3/q+2
InChIKeyQADKPXXGGLHNBS-UHFFFAOYSA-N
XLogP1.20
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (CID 11392995) is 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The InChIKey is QADKPXXGGLHNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18/h9-14H,3-8H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium has a molecular weight of 248.37 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is sourced from PubChem (CID 11392995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).