1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium

C20H28N4O2+2 — CID 46186433

IUPAC1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1
InChIInChI=1S/C20H28N4O2/c1-21-11-13-23(17-21)9-3-15-25-19-5-7-20(8-6-19)26-16-4-10-24-14-12-22(2)18-24/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3/q+2
InChIKeyLOUZGLMWWHQCSN-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.88
Rot. Bonds10

About 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium

1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium (PubChem CID 46186433) has the molecular formula C20H28N4O2+2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium
PubChem CID46186433
Molecular FormulaC20H28N4O2+2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1
InChIInChI=1S/C20H28N4O2/c1-21-11-13-23(17-21)9-3-15-25-19-5-7-20(8-6-19)26-16-4-10-24-14-12-22(2)18-24/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3/q+2
InChIKeyLOUZGLMWWHQCSN-UHFFFAOYSA-N
XLogP1.88
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium (CID 46186433) is 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium is C[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1.
What is the InChIKey of 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium?
The InChIKey is LOUZGLMWWHQCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-21-11-13-23(17-21)9-3-15-25-19-5-7-20(8-6-19)26-16-4-10-24-14-12-22(2)18-24/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium?
1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium has a molecular weight of 356.47 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium is sourced from PubChem (CID 46186433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).