Name: Name:3,5-Dioxa-9-aza-4-phosphaheptacosan-1-aminium,4-hydroxy-7-methoxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide
Brand: Angene
SKU: AG00498C
Rating: 90 (10 reviews)

3,5-Dioxa-9-aza-4-phosphaheptacosan-1-aminium,4-hydroxy-7-methoxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide

CAS No.:

88876-07-7

Catalog Number:

AG00498C

Molecular Formula:

C27H57N2O6P

Molecular Weight:

536.7250

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Product Description

Catalog Number:

AG00498C

Chemical Name:

3,5-Dioxa-9-aza-4-phosphaheptacosan-1-aminium,4-hydroxy-7-methoxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide

CAS Number:

88876-07-7

Molecular Formula:

C27H57N2O6P

Molecular Weight:

536.7250

MDL Number:

MFCD00270057

IUPAC Name:

[2-methoxy-3-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate

InChI:

InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)28-24-26(33-5)25-35-36(31,32)34-23-22-29(2,3)4/h26H,6-25H2,1-5H3,(H-,28,30,31,32)

InChI Key:

KTJPWDKOKGANNX-UHFFFAOYSA-N

SMILES:

CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCC[N+](C)(C)C)[O-])OC

NSC Number:

624872

Properties

Complexity:

563

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

536.395g/mol

Formal Charge:

Heavy Atom Count:

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Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

536.735g/mol

Monoisotopic Mass:

536.395g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

96.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

6.6

Literature

Title	Journal
Synthesis, antifungal and antimicrobial activity of alkylphospholipids.	Bioorganic & medicinal chemistry 20070801
In vitro evaluation of phosphocholine and quaternary ammonium containing lipids as novel anti-HIV agents.	Journal of medicinal chemistry 19910401

Properties