4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium

C18H22N3O3+ — CID 5273091

IUPAC4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium
SMILESCc1ccc(CCCOc2c(C)cc(-c3no[n+](C)n3)cc2C)o1
InChIInChI=1S/C18H22N3O3/c1-12-10-15(18-19-21(4)24-20-18)11-13(2)17(12)22-9-5-6-16-8-7-14(3)23-16/h7-8,10-11H,5-6,9H2,1-4H3/q+1
InChIKeyDZXCZGFFAKVHEG-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.09
Rot. Bonds6

About 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium

4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium (PubChem CID 5273091) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium
PubChem CID5273091
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium
SMILESCc1ccc(CCCOc2c(C)cc(-c3no[n+](C)n3)cc2C)o1
InChIInChI=1S/C18H22N3O3/c1-12-10-15(18-19-21(4)24-20-18)11-13(2)17(12)22-9-5-6-16-8-7-14(3)23-16/h7-8,10-11H,5-6,9H2,1-4H3/q+1
InChIKeyDZXCZGFFAKVHEG-UHFFFAOYSA-N
XLogP3.09
TPSA65.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium?
The IUPAC name of 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium (CID 5273091) is 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium.
What is the SMILES notation for 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium?
The canonical SMILES for 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium is Cc1ccc(CCCOc2c(C)cc(-c3no[n+](C)n3)cc2C)o1.
What is the InChIKey of 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium?
The InChIKey is DZXCZGFFAKVHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O3/c1-12-10-15(18-19-21(4)24-20-18)11-13(2)17(12)22-9-5-6-16-8-7-14(3)23-16/h7-8,10-11H,5-6,9H2,1-4H3/q+1.
What are the key properties of 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium?
4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium has a molecular weight of 328.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium is sourced from PubChem (CID 5273091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).