bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate

C60H64N2O4P2 — CID 173362409

IUPACbis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1.CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/2C28H29NP.2C2H4O2/c2*1-29(24-25-14-6-2-7-15-25)22-23-30(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28;2*1-2(3)4/h2*2-21H,22-24H2,1H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyKVJVFWWKTYLLKR-UHFFFAOYSA-L
MW939.13 g/mol
LogP7.74
Rot. Bonds16

About bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate

bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate (PubChem CID 173362409) has the molecular formula C60H64N2O4P2 and a molecular weight of 939.13 g/mol. Its IUPAC name is bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate.

Molecular Properties

Compound Namebis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
PubChem CID173362409
Molecular FormulaC60H64N2O4P2
Molecular Weight939.13 g/mol
Exact Mass938.43
IUPAC Namebis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1.CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/2C28H29NP.2C2H4O2/c2*1-29(24-25-14-6-2-7-15-25)22-23-30(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28;2*1-2(3)4/h2*2-21H,22-24H2,1H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyKVJVFWWKTYLLKR-UHFFFAOYSA-L
XLogP7.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.13
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
CID 173362420
2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium
CID 118685630
(3-amino-3-oxopropyl)-triphenylphosphanium acetate
CID 139243684
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
2-(N-methylanilino)ethyl-triphenylphosphanium
CID 71322750
acetic acid;ethyl(triphenyl)phosphanium;phosphane;acetate
CID 173397747
N-[3-[benzyl(methyl)amino]propyl]-N-methylacetamide
CID 71063617
(3S)-1-[benzyl(methyl)amino]-4-methylpentan-3-ol
CID 129383331
3-methyl-5-triphenylphosphaniumylpentanoate
CID 172859612
(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate
CID 66524871
(3R)-1-[benzyl(methyl)amino]-4-methylpentan-3-ol
CID 129383329

Frequently Asked Questions

What is the IUPAC name of bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate?
The IUPAC name of bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate (CID 173362409) is bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate.
What is the SMILES notation for bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate?
The canonical SMILES for bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate is CC(=O)[O-].CC(=O)[O-].CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1.CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1.
What is the InChIKey of bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate?
The InChIKey is KVJVFWWKTYLLKR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H29NP.2C2H4O2/c2*1-29(24-25-14-6-2-7-15-25)22-23-30(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28;2*1-2(3)4/h2*2-21H,22-24H2,1H3;2*1H3,(H,3,4)/q2*+1;;/p-2.
What are the key properties of bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate?
bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate has a molecular weight of 939.13 g/mol, XLogP of 7.74, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate is sourced from PubChem (CID 173362409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).