N-(2-Aminoethyl)stearamide phosphate

CAS Number: 100021-81-6
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CCCCCCCCCCCCCCCCCC(NCCN)=O.OP(O)(O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
H3O4P.C20H42N2O
Molecular Weight
326.566
Drug-likeness
-22.282
CAS
100021-81-6
InChI key
PPBFBAUMQRQBIT-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCC(NCCN)=O.OP(O)(O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100021-81-6
Molecule Name N-(2-Aminoethyl)stearamide phosphate
Molecular Formula H3O4P.C20H42N2O
SMILES CCCCCCCCCCCCCCCCCC(NCCN)=O.OP(O)(O)=O
InChI InChI=1S/C20H42N2O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21;1-5(2,3)4/h2-19,21H2,1H3,(H,22,23);(H3,1,2,3,4)
InChI Key PPBFBAUMQRQBIT-UHFFFAOYSA-N
CanonicalSyTyLFy 66be48817833612d
TotalMolweight 424.56
Molecular Weight 326.566
MonoisotopicMass 326.329713
CLogP 6.0068
CLogS -4.64
H Acceptors 3
H Donors 2
TotalSurfaceArea 311.17
Relative PSA 0.12781
PolarSurfaceArea 55.12
Drug-likeness -22.282
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.95652
Molecula Flexibility 0.52651
Molecular Complexity 0.42796
Fragments 2
Non HAtoms 23
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 18
Sp3Atoms 20
Amides 1
Amines 1
AlkylAmines 1
BasicNitrogens 1

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