[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide

C15H21ClINO4 — CID 23285598

IUPAC[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide
SMILESCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)C[N+](C)(C)C.[I-]
InChIInChI=1S/C15H21ClNO4.HI/c1-17(2,3)8-11(15(18)19-4)5-10-6-13-14(7-12(10)16)21-9-20-13;/h6-7,11H,5,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeyQCTJWEOUCWOYJG-UHFFFAOYSA-M
MW441.69 g/mol
LogP-0.89
Rot. Bonds5

About [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide

[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide (PubChem CID 23285598) has the molecular formula C15H21ClINO4 and a molecular weight of 441.69 g/mol. Its IUPAC name is [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide
PubChem CID23285598
Molecular FormulaC15H21ClINO4
Molecular Weight441.69 g/mol
Exact Mass441.02
IUPAC Name[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide
SMILESCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)C[N+](C)(C)C.[I-]
InChIInChI=1S/C15H21ClNO4.HI/c1-17(2,3)8-11(15(18)19-4)5-10-6-13-14(7-12(10)16)21-9-20-13;/h6-7,11H,5,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeyQCTJWEOUCWOYJG-UHFFFAOYSA-M
XLogP-0.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide?
The IUPAC name of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide (CID 23285598) is [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide.
What is the SMILES notation for [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide?
The canonical SMILES for [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide is COC(=O)C(Cc1cc2c(cc1Cl)OCO2)C[N+](C)(C)C.[I-].
What is the InChIKey of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide?
The InChIKey is QCTJWEOUCWOYJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21ClNO4.HI/c1-17(2,3)8-11(15(18)19-4)5-10-6-13-14(7-12(10)16)21-9-20-13;/h6-7,11H,5,8-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide?
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide has a molecular weight of 441.69 g/mol, XLogP of -0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium iodide is sourced from PubChem (CID 23285598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).