oxalate;bis(4-phenylbut-2-enoxyazanium)

C22H28N2O6 — CID 67770386

IUPACoxalate;bis(4-phenylbut-2-enoxyazanium)
SMILESO=C([O-])C(=O)[O-].[NH3+]OCC=CCc1ccccc1.[NH3+]OCC=CCc1ccccc1
InChIInChI=1S/2C10H14NO.C2H2O4/c2*11-12-9-5-4-8-10-6-2-1-3-7-10;3-1(4)2(5)6/h2*1-7H,8-9H2,11H3;(H,3,4)(H,5,6)/q2*+1;/p-2
InChIKeyCIUGFEGJHNDPRW-UHFFFAOYSA-L
MW416.47 g/mol
LogP-1.60
Rot. Bonds8

About oxalate;bis(4-phenylbut-2-enoxyazanium)

oxalate;bis(4-phenylbut-2-enoxyazanium) (PubChem CID 67770386) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is oxalate;bis(4-phenylbut-2-enoxyazanium).

Molecular Properties

Compound Nameoxalate;bis(4-phenylbut-2-enoxyazanium)
PubChem CID67770386
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameoxalate;bis(4-phenylbut-2-enoxyazanium)
SMILESO=C([O-])C(=O)[O-].[NH3+]OCC=CCc1ccccc1.[NH3+]OCC=CCc1ccccc1
InChIInChI=1S/2C10H14NO.C2H2O4/c2*11-12-9-5-4-8-10-6-2-1-3-7-10;3-1(4)2(5)6/h2*1-7H,8-9H2,11H3;(H,3,4)(H,5,6)/q2*+1;/p-2
InChIKeyCIUGFEGJHNDPRW-UHFFFAOYSA-L
XLogP-1.60
TPSA154.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
O-[(E)-4-phenylbut-2-enyl]hydroxylamine
CID 14647066
4-[(E)-4-phenylbut-2-enyl]phenol
CID 66608491
4-(4-phenylbut-2-enyl)phenol
CID 66608492
(Z)-4-phenylbut-2-enoyl chloride
CID 176872561
[(E)-3-phenylprop-1-enyl] acetate
CID 13396779
1-[4-[(Z)-3-phenylmethoxyprop-2-enyl]phenyl]ethanone
CID 11346154
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
potassium phenylmethanolate
CID 23672811
4-phenylbut-2-ene-1-thiol
CID 54126363
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410

Frequently Asked Questions

What is the IUPAC name of oxalate;bis(4-phenylbut-2-enoxyazanium)?
The IUPAC name of oxalate;bis(4-phenylbut-2-enoxyazanium) (CID 67770386) is oxalate;bis(4-phenylbut-2-enoxyazanium).
What is the SMILES notation for oxalate;bis(4-phenylbut-2-enoxyazanium)?
The canonical SMILES for oxalate;bis(4-phenylbut-2-enoxyazanium) is O=C([O-])C(=O)[O-].[NH3+]OCC=CCc1ccccc1.[NH3+]OCC=CCc1ccccc1.
What is the InChIKey of oxalate;bis(4-phenylbut-2-enoxyazanium)?
The InChIKey is CIUGFEGJHNDPRW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14NO.C2H2O4/c2*11-12-9-5-4-8-10-6-2-1-3-7-10;3-1(4)2(5)6/h2*1-7H,8-9H2,11H3;(H,3,4)(H,5,6)/q2*+1;/p-2.
What are the key properties of oxalate;bis(4-phenylbut-2-enoxyazanium)?
oxalate;bis(4-phenylbut-2-enoxyazanium) has a molecular weight of 416.47 g/mol, XLogP of -1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalate;bis(4-phenylbut-2-enoxyazanium) is sourced from PubChem (CID 67770386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).