1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium

C12H20N4O2+2 — CID 86577598

IUPAC1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium
SMILESC[n+]1ccn(COCCOCn2cc[n+](C)c2)c1
InChIInChI=1S/C12H20N4O2/c1-13-3-5-15(9-13)11-17-7-8-18-12-16-6-4-14(2)10-16/h3-6,9-10H,7-8,11-12H2,1-2H3/q+2
InChIKeyYVYVPOUDSRORNW-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.41
Rot. Bonds7

About 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium

1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium (PubChem CID 86577598) has the molecular formula C12H20N4O2+2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium
PubChem CID86577598
Molecular FormulaC12H20N4O2+2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium
SMILESC[n+]1ccn(COCCOCn2cc[n+](C)c2)c1
InChIInChI=1S/C12H20N4O2/c1-13-3-5-15(9-13)11-17-7-8-18-12-16-6-4-14(2)10-16/h3-6,9-10H,7-8,11-12H2,1-2H3/q+2
InChIKeyYVYVPOUDSRORNW-UHFFFAOYSA-N
XLogP-0.41
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.41
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-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium (CID 86577598) is 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium is C[n+]1ccn(COCCOCn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium?
The InChIKey is YVYVPOUDSRORNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-13-3-5-15(9-13)11-17-7-8-18-12-16-6-4-14(2)10-16/h3-6,9-10H,7-8,11-12H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium?
1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium has a molecular weight of 252.32 g/mol, XLogP of -0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(3-methylimidazol-3-ium-1-yl)methoxy]ethoxymethyl]imidazol-1-ium is sourced from PubChem (CID 86577598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).