1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium

C21H30N4O2+2 — CID 153496916

IUPAC1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium
SMILESCCc1cc(OCCn2cc[n+](C)c2)c(C)cc1OCCn1cc[n+](C)c1
InChIInChI=1S/C21H30N4O2/c1-5-19-15-20(26-12-10-24-8-6-22(3)16-24)18(2)14-21(19)27-13-11-25-9-7-23(4)17-25/h6-9,14-17H,5,10-13H2,1-4H3/q+2
InChIKeyJLKFASRDQIRAPB-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.97
Rot. Bonds9

About 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium

1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium (PubChem CID 153496916) has the molecular formula C21H30N4O2+2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium
PubChem CID153496916
Molecular FormulaC21H30N4O2+2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium
SMILESCCc1cc(OCCn2cc[n+](C)c2)c(C)cc1OCCn1cc[n+](C)c1
InChIInChI=1S/C21H30N4O2/c1-5-19-15-20(26-12-10-24-8-6-22(3)16-24)18(2)14-21(19)27-13-11-25-9-7-23(4)17-25/h6-9,14-17H,5,10-13H2,1-4H3/q+2
InChIKeyJLKFASRDQIRAPB-UHFFFAOYSA-N
XLogP1.97
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium (CID 153496916) is 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium is CCc1cc(OCCn2cc[n+](C)c2)c(C)cc1OCCn1cc[n+](C)c1.
What is the InChIKey of 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium?
The InChIKey is JLKFASRDQIRAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-5-19-15-20(26-12-10-24-8-6-22(3)16-24)18(2)14-21(19)27-13-11-25-9-7-23(4)17-25/h6-9,14-17H,5,10-13H2,1-4H3/q+2.
What are the key properties of 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium?
1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium has a molecular weight of 370.50 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethyl-5-methyl-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 153496916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).