1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium

C18H30NO2+ — CID 23276016

IUPAC1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H30NO2/c1-4-5-6-7-8-9-12-19(2,3)14-16-10-11-17-18(13-16)21-15-20-17/h10-11,13H,4-9,12,14-15H2,1-3H3/q+1
InChIKeyNNHZBGMBRMNCJA-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.35
Rot. Bonds9

About 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium

1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium (PubChem CID 23276016) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium
PubChem CID23276016
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H30NO2/c1-4-5-6-7-8-9-12-19(2,3)14-16-10-11-17-18(13-16)21-15-20-17/h10-11,13H,4-9,12,14-15H2,1-3H3/q+1
InChIKeyNNHZBGMBRMNCJA-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.35
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-dimethyl-octylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium (CID 23276016) is 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium?
The InChIKey is NNHZBGMBRMNCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO2/c1-4-5-6-7-8-9-12-19(2,3)14-16-10-11-17-18(13-16)21-15-20-17/h10-11,13H,4-9,12,14-15H2,1-3H3/q+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium?
1,3-benzodioxol-5-ylmethyl-dimethyl-octylazanium has a molecular weight of 292.44 g/mol, XLogP of 4.35, 9 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-dimethyl-octylazanium is sourced from PubChem (CID 23276016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).