1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium

C19H22NO3+ — CID 173098641

IUPAC1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium
SMILESCC[N+](CC)(C(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22NO3/c1-4-20(5-2,19(21)15-8-6-14(3)7-9-15)16-10-11-17-18(12-16)23-13-22-17/h6-12H,4-5,13H2,1-3H3/q+1
InChIKeyFFKRHNALUKNHHM-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.91
Rot. Bonds4

About 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium

1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium (PubChem CID 173098641) has the molecular formula C19H22NO3+ and a molecular weight of 312.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium
PubChem CID173098641
Molecular FormulaC19H22NO3+
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium
SMILESCC[N+](CC)(C(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22NO3/c1-4-20(5-2,19(21)15-8-6-14(3)7-9-15)16-10-11-17-18(12-16)23-13-22-17/h6-12H,4-5,13H2,1-3H3/q+1
InChIKeyFFKRHNALUKNHHM-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-yl-diethyl-(4-methylbenzoyl)azanium?
The IUPAC name of 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium (CID 173098641) is 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium.
What is the SMILES notation for 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium?
The canonical SMILES for 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium is CC[N+](CC)(C(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium?
The InChIKey is FFKRHNALUKNHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO3/c1-4-20(5-2,19(21)15-8-6-14(3)7-9-15)16-10-11-17-18(12-16)23-13-22-17/h6-12H,4-5,13H2,1-3H3/q+1.
What are the key properties of 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium?
1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium has a molecular weight of 312.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium is sourced from PubChem (CID 173098641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).