1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium

C16H28N4O2+2 — CID 86577633

IUPAC1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium
SMILESCCCn1cc[n+](COCCOC[n+]2ccn(CCC)c2)c1
InChIInChI=1S/C16H28N4O2/c1-3-5-17-7-9-19(13-17)15-21-11-12-22-16-20-10-8-18(14-20)6-4-2/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3/q+2
InChIKeyYHIFLHFNOCHDHR-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.33
Rot. Bonds11

About 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium

1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium (PubChem CID 86577633) has the molecular formula C16H28N4O2+2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium.

Molecular Properties

Compound Name1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium
PubChem CID86577633
Molecular FormulaC16H28N4O2+2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium
SMILESCCCn1cc[n+](COCCOC[n+]2ccn(CCC)c2)c1
InChIInChI=1S/C16H28N4O2/c1-3-5-17-7-9-19(13-17)15-21-11-12-22-16-20-10-8-18(14-20)6-4-2/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3/q+2
InChIKeyYHIFLHFNOCHDHR-UHFFFAOYSA-N
XLogP1.33
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.33
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-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
The IUPAC name of 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium (CID 86577633) is 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium.
What is the SMILES notation for 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
The canonical SMILES for 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium is CCCn1cc[n+](COCCOC[n+]2ccn(CCC)c2)c1.
What is the InChIKey of 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
The InChIKey is YHIFLHFNOCHDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-3-5-17-7-9-19(13-17)15-21-11-12-22-16-20-10-8-18(14-20)6-4-2/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3/q+2.
What are the key properties of 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium has a molecular weight of 308.43 g/mol, XLogP of 1.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[2-[(3-propylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium is sourced from PubChem (CID 86577633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).