(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)

C40H50N2O10 — CID 70592433

IUPAC(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)
SMILESC[C@H](CCc1ccc(O)cc1)[NH2+]C[C@H](O)c1cccc(O)c1.C[C@H](CCc1ccc(O)cc1)[NH2+]C[C@H](O)c1cccc(O)c1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C18H23NO3.C4H4O4/c2*1-13(5-6-14-7-9-16(20)10-8-14)19-12-18(22)15-3-2-4-17(21)11-15;5-3(6)1-2-4(7)8/h2*2-4,7-11,13,18-22H,5-6,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,18+;/m11./s1
InChIKeyNUJGMKGLHJBLBV-NXOHHGSUSA-N
MW718.84 g/mol
LogP0.47
Rot. Bonds16

About (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)

(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium) (PubChem CID 70592433) has the molecular formula C40H50N2O10 and a molecular weight of 718.84 g/mol. Its IUPAC name is (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium).

Molecular Properties

Compound Name(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)
PubChem CID70592433
Molecular FormulaC40H50N2O10
Molecular Weight718.84 g/mol
Exact Mass718.35
IUPAC Name(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)
SMILESC[C@H](CCc1ccc(O)cc1)[NH2+]C[C@H](O)c1cccc(O)c1.C[C@H](CCc1ccc(O)cc1)[NH2+]C[C@H](O)c1cccc(O)c1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C18H23NO3.C4H4O4/c2*1-13(5-6-14-7-9-16(20)10-8-14)19-12-18(22)15-3-2-4-17(21)11-15;5-3(6)1-2-4(7)8/h2*2-4,7-11,13,18-22H,5-6,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,18+;/m11./s1
InChIKeyNUJGMKGLHJBLBV-NXOHHGSUSA-N
XLogP0.47
TPSA234.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 50.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]azanium
CID 38988422
[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium
CID 41097888
(4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium
CID 7827259
3-[3-(3-chlorophenyl)-3-hydroxypropyl]phenol
CID 141037796
4-(3-hydroxy-3-phenylpropyl)phenol
CID 54456955
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826
4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
CID 3026690
2-(3-aminophenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 106591189
[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(4-phenylphenyl)methyl]azanium
CID 6948811
3-[1-[2-(4-chlorophenyl)ethylamino]ethyl]phenol
CID 43202444
3-(2-amino-1-hydroxyethyl)phenol;hydrogen sulfite
CID 25267770
4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
CID 3026692

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)?
The IUPAC name of (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium) (CID 70592433) is (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium).
What is the SMILES notation for (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)?
The canonical SMILES for (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium) is C[C@H](CCc1ccc(O)cc1)[NH2+]C[C@H](O)c1cccc(O)c1.C[C@H](CCc1ccc(O)cc1)[NH2+]C[C@H](O)c1cccc(O)c1.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)?
The InChIKey is NUJGMKGLHJBLBV-NXOHHGSUSA-N. The full InChI is InChI=1S/2C18H23NO3.C4H4O4/c2*1-13(5-6-14-7-9-16(20)10-8-14)19-12-18(22)15-3-2-4-17(21)11-15;5-3(6)1-2-4(7)8/h2*2-4,7-11,13,18-22H,5-6,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,18+;/m11./s1.
What are the key properties of (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)?
(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium) has a molecular weight of 718.84 g/mol, XLogP of 0.47, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium) is sourced from PubChem (CID 70592433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).