1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium

C22H38NO2+ — CID 23276799

IUPAC1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H38NO2/c1-4-5-6-7-8-9-10-11-12-13-16-23(2,3)18-20-14-15-21-22(17-20)25-19-24-21/h14-15,17H,4-13,16,18-19H2,1-3H3/q+1
InChIKeyPSMSJBLAMUDISG-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.91
Rot. Bonds13

About 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium

1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium (PubChem CID 23276799) has the molecular formula C22H38NO2+ and a molecular weight of 348.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium
PubChem CID23276799
Molecular FormulaC22H38NO2+
Molecular Weight348.55 g/mol
Exact Mass348.29
IUPAC Name1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H38NO2/c1-4-5-6-7-8-9-10-11-12-13-16-23(2,3)18-20-14-15-21-22(17-20)25-19-24-21/h14-15,17H,4-13,16,18-19H2,1-3H3/q+1
InChIKeyPSMSJBLAMUDISG-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium (CID 23276799) is 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium?
The InChIKey is PSMSJBLAMUDISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO2/c1-4-5-6-7-8-9-10-11-12-13-16-23(2,3)18-20-14-15-21-22(17-20)25-19-24-21/h14-15,17H,4-13,16,18-19H2,1-3H3/q+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium?
1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium has a molecular weight of 348.55 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-dodecyl-dimethylazanium is sourced from PubChem (CID 23276799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).