2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride

C17H28ClNO4 — CID 18526676

IUPAC2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride
SMILESCCCOc1ccc(C(=O)OCC[NH+](C)C)cc1OCCC.[Cl-]
InChIInChI=1S/C17H27NO4.ClH/c1-5-10-20-15-8-7-14(13-16(15)21-11-6-2)17(19)22-12-9-18(3)4;/h7-8,13H,5-6,9-12H2,1-4H3;1H
InChIKeyCPOKELPGHXJUHV-UHFFFAOYSA-N
MW345.87 g/mol
LogP-1.43
Rot. Bonds10

About 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride

2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride (PubChem CID 18526676) has the molecular formula C17H28ClNO4 and a molecular weight of 345.87 g/mol. Its IUPAC name is 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride
PubChem CID18526676
Molecular FormulaC17H28ClNO4
Molecular Weight345.87 g/mol
Exact Mass345.17
IUPAC Name2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride
SMILESCCCOc1ccc(C(=O)OCC[NH+](C)C)cc1OCCC.[Cl-]
InChIInChI=1S/C17H27NO4.ClH/c1-5-10-20-15-8-7-14(13-16(15)21-11-6-2)17(19)22-12-9-18(3)4;/h7-8,13H,5-6,9-12H2,1-4H3;1H
InChIKeyCPOKELPGHXJUHV-UHFFFAOYSA-N
XLogP-1.43
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate
CID 42338947
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
ethyl 3,4-diethoxybenzoate
CID 586407
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
methyl 3-amino-4-propoxybenzoate
CID 43380309
3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate
CID 42180813
3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
CID 81462222

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride?
The IUPAC name of 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride (CID 18526676) is 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride?
The canonical SMILES for 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride is CCCOc1ccc(C(=O)OCC[NH+](C)C)cc1OCCC.[Cl-].
What is the InChIKey of 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride?
The InChIKey is CPOKELPGHXJUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.ClH/c1-5-10-20-15-8-7-14(13-16(15)21-11-6-2)17(19)22-12-9-18(3)4;/h7-8,13H,5-6,9-12H2,1-4H3;1H.
What are the key properties of 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride?
2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride has a molecular weight of 345.87 g/mol, XLogP of -1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride is sourced from PubChem (CID 18526676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).