bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate

C24H44N2O9 — CID 143118982

IUPACbis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate
SMILESC/C=C/C(=O)[O-].COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])C(O)c1ccccc1
InChIInChI=1S/C8H8O3.2C6H15NO2.C4H6O2/c9-7(8(10)11)6-4-2-1-3-5-6;2*1-8-5-3-7-4-6-9-2;1-2-3-4(5)6/h1-5,7,9H,(H,10,11);2*7H,3-6H2,1-2H3;2-3H,1H3,(H,5,6)/b;;;3-2+
InChIKeyGUPWKHRISCCHCQ-NFQZDYBZSA-N
MW504.62 g/mol
LogP-3.53
Rot. Bonds15

About bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate

bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate (PubChem CID 143118982) has the molecular formula C24H44N2O9 and a molecular weight of 504.62 g/mol. Its IUPAC name is bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namebis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate
PubChem CID143118982
Molecular FormulaC24H44N2O9
Molecular Weight504.62 g/mol
Exact Mass504.30
IUPAC Namebis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate
SMILESC/C=C/C(=O)[O-].COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])C(O)c1ccccc1
InChIInChI=1S/C8H8O3.2C6H15NO2.C4H6O2/c9-7(8(10)11)6-4-2-1-3-5-6;2*1-8-5-3-7-4-6-9-2;1-2-3-4(5)6/h1-5,7,9H,(H,10,11);2*7H,3-6H2,1-2H3;2-3H,1H3,(H,5,6)/b;;;3-2+
InChIKeyGUPWKHRISCCHCQ-NFQZDYBZSA-N
XLogP-3.53
TPSA170.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 5-3.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(2R)-2-hydroxy-2-phenylacetate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 10925171
1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)
CID 67180263
[amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate
CID 135441075
calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)
CID 140565006
benzene;2-methoxy-1-phenylethanol
CID 174622919
(1,6-dimethoxy-4-phenylhexan-3-yl)benzene
CID 12709498
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
benzyl(trimethyl)azanium;but-2-enoate
CID 172775638
lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate
CID 141072563
2-(2-methoxyphenyl)-2-phenylacetate
CID 57353343
2-[2-(2-methoxyethoxy)ethoxy]acetate;triphenylstannanylium
CID 22450631

Frequently Asked Questions

What is the IUPAC name of bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate?
The IUPAC name of bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate (CID 143118982) is bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate.
What is the SMILES notation for bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate?
The canonical SMILES for bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate is C/C=C/C(=O)[O-].COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])C(O)c1ccccc1.
What is the InChIKey of bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate?
The InChIKey is GUPWKHRISCCHCQ-NFQZDYBZSA-N. The full InChI is InChI=1S/C8H8O3.2C6H15NO2.C4H6O2/c9-7(8(10)11)6-4-2-1-3-5-6;2*1-8-5-3-7-4-6-9-2;1-2-3-4(5)6/h1-5,7,9H,(H,10,11);2*7H,3-6H2,1-2H3;2-3H,1H3,(H,5,6)/b;;;3-2+.
What are the key properties of bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate?
bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate has a molecular weight of 504.62 g/mol, XLogP of -3.53, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate is sourced from PubChem (CID 143118982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).