3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxododecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z)]-

C₃₈H₇₄NO₈PCAS 91917-72-5703.98 g/mol

Open in Covalent MOL file

Ester Phosphate

Properties

Molecular formula: C₃₈H₇₄NO₈P
Molar mass: 703.98 g/mol
Exact mass: 703.5152 Da
logP: 9.61Crippen estimate
Polar surface area: 111.2 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 35

Identifiers

CAS number

91917-72-5

SMILES

CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

InChIKey

LPUZRKCOBURCPA-UAIAYBLDSA-N

InChI

InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,36H,6-17,20-35H2,1-5H3/b19-18-/t36-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxododecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z)]-

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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