3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate

C16H25NO5 — CID 42251859

IUPAC3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
SMILESCOCC[NH+](CCCOc1cccc(C(=O)[O-])c1)CCOC
InChIInChI=1S/C16H25NO5/c1-20-11-8-17(9-12-21-2)7-4-10-22-15-6-3-5-14(13-15)16(18)19/h3,5-6,13H,4,7-12H2,1-2H3,(H,18,19)
InChIKeyWUDOUYZIEDYCCV-UHFFFAOYSA-N
MW311.38 g/mol
LogP-1.00
Rot. Bonds12

About 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate

3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate (PubChem CID 42251859) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate.

Molecular Properties

Compound Name3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
PubChem CID42251859
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
SMILESCOCC[NH+](CCCOc1cccc(C(=O)[O-])c1)CCOC
InChIInChI=1S/C16H25NO5/c1-20-11-8-17(9-12-21-2)7-4-10-22-15-6-3-5-14(13-15)16(18)19/h3,5-6,13H,4,7-12H2,1-2H3,(H,18,19)
InChIKeyWUDOUYZIEDYCCV-UHFFFAOYSA-N
XLogP-1.00
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
3-tetradecoxybenzoate
CID 168826216
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-[(2S)-1-aminopropan-2-yl]-3-(3-methoxypropoxy)benzamide
CID 120508145
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate
CID 42338586
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate?
The IUPAC name of 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate (CID 42251859) is 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate.
What is the SMILES notation for 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate?
The canonical SMILES for 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate is COCC[NH+](CCCOc1cccc(C(=O)[O-])c1)CCOC.
What is the InChIKey of 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate?
The InChIKey is WUDOUYZIEDYCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-20-11-8-17(9-12-21-2)7-4-10-22-15-6-3-5-14(13-15)16(18)19/h3,5-6,13H,4,7-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate?
3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate has a molecular weight of 311.38 g/mol, XLogP of -1.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate is sourced from PubChem (CID 42251859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).