2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride

C25H36ClNO8 — CID 110186006

IUPAC2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride
SMILESCC[NH+](CCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCOc1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C25H35NO8.ClH/c1-7-26(12-14-33-19-9-10-20(28-2)21(17-19)29-3)11-8-13-34-25(27)18-15-22(30-4)24(32-6)23(16-18)31-5;/h9-10,15-17H,7-8,11-14H2,1-6H3;1H
InChIKeyBETJXXLLNFILPH-UHFFFAOYSA-N
MW514.02 g/mol
LogP-0.74
Rot. Bonds15

About 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride

2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride (PubChem CID 110186006) has the molecular formula C25H36ClNO8 and a molecular weight of 514.02 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride
PubChem CID110186006
Molecular FormulaC25H36ClNO8
Molecular Weight514.02 g/mol
Exact Mass513.21
IUPAC Name2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride
SMILESCC[NH+](CCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCOc1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C25H35NO8.ClH/c1-7-26(12-14-33-19-9-10-20(28-2)21(17-19)29-3)11-8-13-34-25(27)18-15-22(30-4)24(32-6)23(16-18)31-5;/h9-10,15-17H,7-8,11-14H2,1-6H3;1H
InChIKeyBETJXXLLNFILPH-UHFFFAOYSA-N
XLogP-0.74
TPSA86.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
CID 30179
3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110185724
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511
4-butoxy-3-methoxybenzamide
CID 47102628
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
4-butoxy-3,5-dimethoxybenzamide
CID 3027029

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride?
The IUPAC name of 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride (CID 110186006) is 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride?
The canonical SMILES for 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride is CC[NH+](CCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCOc1ccc(OC)c(OC)c1.[Cl-].
What is the InChIKey of 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride?
The InChIKey is BETJXXLLNFILPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO8.ClH/c1-7-26(12-14-33-19-9-10-20(28-2)21(17-19)29-3)11-8-13-34-25(27)18-15-22(30-4)24(32-6)23(16-18)31-5;/h9-10,15-17H,7-8,11-14H2,1-6H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride?
2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride has a molecular weight of 514.02 g/mol, XLogP of -0.74, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride is sourced from PubChem (CID 110186006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).