N-(2-Aminoethyl)palmitamide phosphate

CAS Number: 100021-82-7
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CCCCCCCCCCCCCCCC(NCCN)=O.OP(O)(O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
H3O4P.C18H38N2O
Molecular Weight
298.513
Drug-likeness
-22.282
CAS
100021-82-7
InChI key
XORGSWPUTFUITJ-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCC(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 100021-82-7
Molecule Name N-(2-Aminoethyl)palmitamide phosphate
Molecular Formula H3O4P.C18H38N2O
SMILES CCCCCCCCCCCCCCCC(NCCN)=O.OP(O)(O)=O
InChI InChI=1S/C18H38N2O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19;1-5(2,3)4/h2-17,19H2,1H3,(H,20,21);(H3,1,2,3,4)
InChI Key XORGSWPUTFUITJ-UHFFFAOYSA-N
CanonicalSyTyLFy b659932e1e089c9b
TotalMolweight 396.507
Molecular Weight 298.513
MonoisotopicMass 298.298413
CLogP 5.098
CLogS -4.1
H Acceptors 3
H Donors 2
TotalSurfaceArea 283.65
Relative PSA 0.14021
PolarSurfaceArea 55.12
Drug-likeness -22.282
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.95238
Molecula Flexibility 0.53167
Molecular Complexity 0.41291
Fragments 2
Non HAtoms 21
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 16
Sp3Atoms 18
Amides 1
Amines 1
AlkylAmines 1
BasicNitrogens 1

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