1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium

C29H40N3O3+ — CID 173223190

IUPAC1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium
SMILESCCCCCCCCCCCc1noc(-c2cccc(C[NH+](CC)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C29H39N3O3/c1-3-5-6-7-8-9-10-11-12-16-28-30-29(35-31-28)24-15-13-14-23(19-24)21-32(4-2)25-17-18-26-27(20-25)34-22-33-26/h13-15,17-20H,3-12,16,21-22H2,1-2H3/p+1
InChIKeyHPUVKTRMNYLRBE-UHFFFAOYSA-O
MW478.66 g/mol
LogP6.28
Rot. Bonds15

About 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium

1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium (PubChem CID 173223190) has the molecular formula C29H40N3O3+ and a molecular weight of 478.66 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium
PubChem CID173223190
Molecular FormulaC29H40N3O3+
Molecular Weight478.66 g/mol
Exact Mass478.31
IUPAC Name1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium
SMILESCCCCCCCCCCCc1noc(-c2cccc(C[NH+](CC)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C29H39N3O3/c1-3-5-6-7-8-9-10-11-12-16-28-30-29(35-31-28)24-15-13-14-23(19-24)21-32(4-2)25-17-18-26-27(20-25)34-22-33-26/h13-15,17-20H,3-12,16,21-22H2,1-2H3/p+1
InChIKeyHPUVKTRMNYLRBE-UHFFFAOYSA-O
XLogP6.28
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium (CID 173223190) is 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium is CCCCCCCCCCCc1noc(-c2cccc(C[NH+](CC)c3ccc4c(c3)OCO4)c2)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium?
The InChIKey is HPUVKTRMNYLRBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H39N3O3/c1-3-5-6-7-8-9-10-11-12-16-28-30-29(35-31-28)24-15-13-14-23(19-24)21-32(4-2)25-17-18-26-27(20-25)34-22-33-26/h13-15,17-20H,3-12,16,21-22H2,1-2H3/p+1.
What are the key properties of 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium?
1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium has a molecular weight of 478.66 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium is sourced from PubChem (CID 173223190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).