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

C15H21ClNO4+ — CID 23285599

IUPAC[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
SMILESCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)C[N+](C)(C)C
InChIInChI=1S/C15H21ClNO4/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/q+1
InChIKeyHAKPOOYYAHMWMV-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.11
Rot. Bonds5

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

[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium (PubChem CID 23285599) has the molecular formula C15H21ClNO4+ and a molecular weight of 314.79 g/mol. Its IUPAC name is [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
PubChem CID23285599
Molecular FormulaC15H21ClNO4+
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
SMILESCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)C[N+](C)(C)C
InChIInChI=1S/C15H21ClNO4/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/q+1
InChIKeyHAKPOOYYAHMWMV-UHFFFAOYSA-N
XLogP2.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092
methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 22467204
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate
CID 155724617
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674

Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium?
The IUPAC name of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium (CID 23285599) is [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium is COC(=O)C(Cc1cc2c(cc1Cl)OCO2)C[N+](C)(C)C.
What is the InChIKey of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium?
The InChIKey is HAKPOOYYAHMWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClNO4/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/q+1.
What are the key properties of [2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium?
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium has a molecular weight of 314.79 g/mol, XLogP of 2.11, 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 is sourced from PubChem (CID 23285599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).