tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate

C53H114N4O16 — CID 143118942

IUPACtetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate
SMILESCCCCCCC=CC(=O)[O-].CCCCCCCCCC(=O)[O-].COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])CCCCCCCCC(=O)[O-]
InChIInChI=1S/C10H18O4.C10H20O2.C9H16O2.4C6H15NO2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8-9(10)11;4*1-8-5-3-7-4-6-9-2/h1-8H2,(H,11,12)(H,13,14);2-9H2,1H3,(H,11,12);7-8H,2-6H2,1H3,(H,10,11);4*7H,3-6H2,1-2H3
InChIKeyYOPXXNYNKDNLJS-UHFFFAOYSA-N
MW1063.51 g/mol
LogP-1.88
Rot. Bonds47

About tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate

tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate (PubChem CID 143118942) has the molecular formula C53H114N4O16 and a molecular weight of 1063.51 g/mol. Its IUPAC name is tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate.

Molecular Properties

Compound Nametetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate
PubChem CID143118942
Molecular FormulaC53H114N4O16
Molecular Weight1063.51 g/mol
Exact Mass1062.82
IUPAC Nametetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate
SMILESCCCCCCC=CC(=O)[O-].CCCCCCCCCC(=O)[O-].COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])CCCCCCCCC(=O)[O-]
InChIInChI=1S/C10H18O4.C10H20O2.C9H16O2.4C6H15NO2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8-9(10)11;4*1-8-5-3-7-4-6-9-2/h1-8H2,(H,11,12)(H,13,14);2-9H2,1H3,(H,11,12);7-8H,2-6H2,1H3,(H,10,11);4*7H,3-6H2,1-2H3
InChIKeyYOPXXNYNKDNLJS-UHFFFAOYSA-N
XLogP-1.88
TPSA300.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.51
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-triacont-15-enoate
CID 59800253
lead(2+);bis(undec-2-enoate)
CID 87254257
lithium nonadec-2-enoate
CID 139791513
azanium dec-2-enoate
CID 162335967
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
magnesium bis(dec-2-enoate)
CID 159853408
manganese(2+);bis(undec-2-enoate)
CID 89315247
(E)-oct-2-enedioate
CID 22622865
neodymium(3+);tris(oct-2-enoate)
CID 158634826
erbium(3+);tris(octadec-9-enoate)
CID 173065524
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848

Frequently Asked Questions

What is the IUPAC name of tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate?
The IUPAC name of tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate (CID 143118942) is tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate.
What is the SMILES notation for tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate?
The canonical SMILES for tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate is CCCCCCC=CC(=O)[O-].CCCCCCCCCC(=O)[O-].COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])CCCCCCCCC(=O)[O-].
What is the InChIKey of tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate?
The InChIKey is YOPXXNYNKDNLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C10H20O2.C9H16O2.4C6H15NO2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8-9(10)11;4*1-8-5-3-7-4-6-9-2/h1-8H2,(H,11,12)(H,13,14);2-9H2,1H3,(H,11,12);7-8H,2-6H2,1H3,(H,10,11);4*7H,3-6H2,1-2H3.
What are the key properties of tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate?
tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate has a molecular weight of 1063.51 g/mol, XLogP of -1.88, 47 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate is sourced from PubChem (CID 143118942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).