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Casrn : 181041-62-3

MolName : (2R)-2,3-Bis[(~2~H_31_)hexadecanoyloxy]propyl 2-{tris[(~2~H_3_)methyl]azaniumyl}(~2~H_4_)ethyl phosphate

MolecularFormula : C40H5NO8D75P

Smiles : [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(OC[C@H](COP([O-])(OC([2H])([2H])C([2H])([2H])[N+](C([2

InChI : InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1/i1D3,2D3,3D3,4D3,5D3,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15

InChIK : KILNVBDSWZSGLL-FFEHLJSNSA-N

CanonicalSyTyLFy : 4a2609f0f1b52c9e

TotalMolweight : 809.51

Molweight : 809.51

MonoisotopicMass : 809.025281

CLogP : 5.9591

CLogS : -6.354

H Acceptors : 9

TotalSurfaceArea : 640.3

Relative PSA : 0.14018

PolarSurfaceArea : 121

Druglikeness : -30.127

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : quart. ammonium; unwanted atom

Shape Index : 0.304

Molecula Flexibility : 0.6207

Molecular Complexity : 1.1064

Fragments : 1

Non HAtoms : 125

NonCHAtoms : 85

Electronegative Atoms : 10

StereoCenters : 2

Rotatable Bond : 45

Sp3Atoms : 45

Symmetricatoms : 44

Amines : 1

AlkylAmines : 1

AcidicOxygens : 1

StereoCon : unknown chirality