bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)

C30H62N2O10 — CID 161399909

IUPACbis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)
SMILESCOCCOCCC(=O)[O-].COCCOCCC(=O)[O-].COCC[N+]1(C)CCCCC1.COCC[N+]1(C)CCCCC1
InChIInChI=1S/2C9H20NO.2C6H12O4/c2*1-10(8-9-11-2)6-4-3-5-7-10;2*1-9-4-5-10-3-2-6(7)8/h2*3-9H2,1-2H3;2*2-5H2,1H3,(H,7,8)/q2*+1;;/p-2
InChIKeyVUCDQRDOYOHBMN-UHFFFAOYSA-L
MW610.83 g/mol
LogP0.11
Rot. Bonds18

About bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)

bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium) (PubChem CID 161399909) has the molecular formula C30H62N2O10 and a molecular weight of 610.83 g/mol. Its IUPAC name is bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium).

Molecular Properties

Compound Namebis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)
PubChem CID161399909
Molecular FormulaC30H62N2O10
Molecular Weight610.83 g/mol
Exact Mass610.44
IUPAC Namebis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)
SMILESCOCCOCCC(=O)[O-].COCCOCCC(=O)[O-].COCC[N+]1(C)CCCCC1.COCC[N+]1(C)CCCCC1
InChIInChI=1S/2C9H20NO.2C6H12O4/c2*1-10(8-9-11-2)6-4-3-5-7-10;2*1-9-4-5-10-3-2-6(7)8/h2*3-9H2,1-2H3;2*2-5H2,1H3,(H,7,8)/q2*+1;;/p-2
InChIKeyVUCDQRDOYOHBMN-UHFFFAOYSA-L
XLogP0.11
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.83
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate;4-(2-methoxyethyl)-4-methylmorpholin-4-ium
CID 118645449
4-(2-ethoxyethyl)-4-methylmorpholin-4-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 118645555
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553764
bis(2-methoxyethyl)-dimethylphosphanium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 118645311
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate;2-methoxyethyl(trimethyl)azanium
CID 118645294
(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
CID 141497073
3-(2-methoxyethoxy)propanoate;tetrapropylazanium
CID 118645219
bis(1-(methoxymethyl)-1-methylpyrrolidin-1-ium);carbonate
CID 67154984
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane carbonate
CID 23366578
4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylmorpholin-4-ium
CID 102434092
1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
CID 66652664

Frequently Asked Questions

What is the IUPAC name of bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)?
The IUPAC name of bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium) (CID 161399909) is bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium).
What is the SMILES notation for bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)?
The canonical SMILES for bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium) is COCCOCCC(=O)[O-].COCCOCCC(=O)[O-].COCC[N+]1(C)CCCCC1.COCC[N+]1(C)CCCCC1.
What is the InChIKey of bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)?
The InChIKey is VUCDQRDOYOHBMN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H20NO.2C6H12O4/c2*1-10(8-9-11-2)6-4-3-5-7-10;2*1-9-4-5-10-3-2-6(7)8/h2*3-9H2,1-2H3;2*2-5H2,1H3,(H,7,8)/q2*+1;;/p-2.
What are the key properties of bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)?
bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium) has a molecular weight of 610.83 g/mol, XLogP of 0.11, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium) is sourced from PubChem (CID 161399909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).