6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate

C23H27NO8 — CID 86308142

IUPAC6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Cc2c(CC[NH+](C)C)cc3c(c2OC)OCO3)c(C(=O)[O-])c1OC
InChIInChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
InChIKeyDEXMFYZAHXMZNM-UHFFFAOYSA-N
MW445.47 g/mol
LogP-0.08
Rot. Bonds10

About 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate

6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate (PubChem CID 86308142) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate.

Molecular Properties

Compound Name6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate
PubChem CID86308142
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Cc2c(CC[NH+](C)C)cc3c(c2OC)OCO3)c(C(=O)[O-])c1OC
InChIInChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
InChIKeyDEXMFYZAHXMZNM-UHFFFAOYSA-N
XLogP-0.08
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate with MolForge

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Related Compounds

Narceine
CID 8564
Narceinone
CID 14355673
2,3-Dimethoxy-6-(2-(4-methoxy-6-(2-(methylamino)ethyl)-1,3-benzodioxol-5-yl)acetyl)benzoic acid
CID 5320347
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide
CID 2866568
Coulteropine
CID 371260
Adlumidiceine
CID 12866383
6-Methoxy methylone
CID 132988636
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethoxybenzamide
CID 2200125
1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-4-methyl-5-phenyl-penta-2,4-dien-1-one [M+H]+
CID 5914320
(2E)-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 6109780
5-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]oxoacetyl]-1,3-benzodioxole-4-carboxylic acid
CID 14191935
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 221308

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate?
The IUPAC name of 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate (CID 86308142) is 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate.
What is the SMILES notation for 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate?
The canonical SMILES for 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate is COc1ccc(C(=O)Cc2c(CC[NH+](C)C)cc3c(c2OC)OCO3)c(C(=O)[O-])c1OC.
What is the InChIKey of 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate?
The InChIKey is DEXMFYZAHXMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27).
What are the key properties of 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate?
6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate has a molecular weight of 445.47 g/mol, XLogP of -0.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate is sourced from PubChem (CID 86308142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).