butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)

C50H56O4P2 — CID 18544210

IUPACbutanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)
SMILESCC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.CC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C23H26P.C4H6O4/c2*1-5-24(21-12-6-18(2)7-13-21,22-14-8-19(3)9-15-22)23-16-10-20(4)11-17-23;5-3(6)1-2-4(7)8/h2*6-17H,5H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyVSHXJQWRZCDJTN-UHFFFAOYSA-L
MW782.94 g/mol
LogP7.12
Rot. Bonds11

About butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)

butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium) (PubChem CID 18544210) has the molecular formula C50H56O4P2 and a molecular weight of 782.94 g/mol. Its IUPAC name is butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium).

Molecular Properties

Compound Namebutanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)
PubChem CID18544210
Molecular FormulaC50H56O4P2
Molecular Weight782.94 g/mol
Exact Mass782.37
IUPAC Namebutanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)
SMILESCC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.CC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C23H26P.C4H6O4/c2*1-5-24(21-12-6-18(2)7-13-21,22-14-8-19(3)9-15-22)23-16-10-20(4)11-17-23;5-3(6)1-2-4(7)8/h2*6-17H,5H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyVSHXJQWRZCDJTN-UHFFFAOYSA-L
XLogP7.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;ethyl(triphenyl)phosphanium;phosphane;acetate
CID 173397747
bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate
CID 173322044
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate
CID 28744290
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
CID 134958855
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
CID 102031562
CID 101317933
CID 101317933
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 61077540
butanoate;tetraphenylphosphanium
CID 146567473
(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
CID 45104023
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478

Frequently Asked Questions

What is the IUPAC name of butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)?
The IUPAC name of butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium) (CID 18544210) is butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium).
What is the SMILES notation for butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)?
The canonical SMILES for butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium) is CC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.CC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)?
The InChIKey is VSHXJQWRZCDJTN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H26P.C4H6O4/c2*1-5-24(21-12-6-18(2)7-13-21,22-14-8-19(3)9-15-22)23-16-10-20(4)11-17-23;5-3(6)1-2-4(7)8/h2*6-17H,5H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2.
What are the key properties of butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)?
butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium) has a molecular weight of 782.94 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium) is sourced from PubChem (CID 18544210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).