(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)

C50H54N2O4 — CID 175591945

IUPAC(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)
SMILESC[N+](CCc1ccccc1)(Cc1ccccc1)Cc1ccccc1.C[N+](CCc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C23H26N.C4H4O4/c2*1-24(19-22-13-7-3-8-14-22,20-23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21;5-3(6)1-2-4(7)8/h2*2-16H,17-20H2,1H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyIFJCPVDSXVJVQZ-WXXKFALUSA-L
MW746.99 g/mol
LogP7.19
Rot. Bonds16

About (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)

(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium) (PubChem CID 175591945) has the molecular formula C50H54N2O4 and a molecular weight of 746.99 g/mol. Its IUPAC name is (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium).

Molecular Properties

Compound Name(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)
PubChem CID175591945
Molecular FormulaC50H54N2O4
Molecular Weight746.99 g/mol
Exact Mass746.41
IUPAC Name(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)
SMILESC[N+](CCc1ccccc1)(Cc1ccccc1)Cc1ccccc1.C[N+](CCc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C23H26N.C4H4O4/c2*1-24(19-22-13-7-3-8-14-22,20-23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21;5-3(6)1-2-4(7)8/h2*2-16H,17-20H2,1H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyIFJCPVDSXVJVQZ-WXXKFALUSA-L
XLogP7.19
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(trimethyl)azanium;but-2-enoate
CID 172775638
(R)-benzyl-[2-[diethyl(methyl)azaniumyl]ethyl]-methyl-(2-phenylethyl)azanium
CID 124784628
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
4-oxo-4-(2-phenylethylamino)but-2-enoate
CID 4295155
benzyl(trimethyl)azanium;propanoate
CID 87903949
2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium
CID 10826158
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
dibenzyl-ethyl-methylazanium
CID 87490135
bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
CID 87375820
acetic acid;triethyl(2-phenylethyl)azanium
CID 174760523
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)?
The IUPAC name of (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium) (CID 175591945) is (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium).
What is the SMILES notation for (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)?
The canonical SMILES for (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium) is C[N+](CCc1ccccc1)(Cc1ccccc1)Cc1ccccc1.C[N+](CCc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)?
The InChIKey is IFJCPVDSXVJVQZ-WXXKFALUSA-L. The full InChI is InChI=1S/2C23H26N.C4H4O4/c2*1-24(19-22-13-7-3-8-14-22,20-23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21;5-3(6)1-2-4(7)8/h2*2-16H,17-20H2,1H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+.
What are the key properties of (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)?
(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium) has a molecular weight of 746.99 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium) is sourced from PubChem (CID 175591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).