4-(Diphenylacetyl)-1-ethyl-1-methylpiperazin-1-ium iodide

CAS Number: 100027-33-6
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CC[N+](C)(CC1)CCN1C(C(c1ccccc1)c1ccccc1)=O.[I-]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
I.C21H27N2O
Molecular Weight
323.458
Drug-likeness
3.6949
CAS
100027-33-6
InChI key
VZNOTAGYOSGPIA-UHFFFAOYSA-M
SMILES
CC[N+](C)(CC1)CCN1C(C(c1ccccc1)c1ccccc1)=O.[I-]
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100027-33-6
Molecule Name 4-(Diphenylacetyl)-1-ethyl-1-methylpiperazin-1-ium iodide
Molecular Formula I.C21H27N2O
SMILES CC[N+](C)(CC1)CCN1C(C(c1ccccc1)c1ccccc1)=O.[I-]
InChI InChI=1S/C21H27N2O.HI/c1-3-23(2)16-14-22(15-17-23)21(24)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-13,20H,3,14-17H2,1-2H3;1H/q+1;/p-1
InChI Key VZNOTAGYOSGPIA-UHFFFAOYSA-M
CanonicalSyTyLFy 9145cba93576029a
TotalMolweight 450.358
Molecular Weight 323.458
MonoisotopicMass 323.212338
CLogP 0.2746
CLogS -1.977
H Acceptors 3
TotalSurfaceArea 259.27
Relative PSA 0.034597
PolarSurfaceArea 20.31
Drug-likeness 3.6949
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions quart. ammonium
Shape Index 0.5
Molecula Flexibility 0.49561
Molecular Complexity 0.65353
Fragments 2
Non HAtoms 24
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 4
Rings Closures 3
Small Rings 3
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 9
Symmetricatoms 10
Amides 1
Amines 1
AlkylAmines 1

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