1-Methyl-2-{[2-(trimethylazaniumyl)ethoxy]carbonyl}-1-azabicyclo[2.2.2]octan-1-iumato(2-) diiodido(2-)

CAS Number: 15623-83-3

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C[N+](C)(C)CCOC(C1[N+](C)(CC2)CCC2C1)=O.[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.C14H28N2O2

Molecular Weight

256.388

Drug-likeness

0.041214

CAS

15623-83-3

InChI key

ATGTZMGMKSLCDM-HJUOUDMOSA-L

SMILES

C[N+](C)(C)CCOC(C1[N+](C)(CC2)CCC2C1)=O.[I-].[I-]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	15623-83-3
Molecule Name	1-Methyl-2-{[2-(trimethylazaniumyl)ethoxy]carbonyl}-1-azabicyclo[2.2.2]octan-1-iumato(2-) diiodido(2-)
Molecular Formula	I.I.C14H28N2O2
SMILES	C[N+](C)(C)CCOC(C1[N+](C)(CC2)CCC2C1)=O.[I-].[I-]
InChI	InChI=1S/C14H28N2O2.2HI/c1-15(2,3)9-10-18-14(17)13-11-12-5-7-16(13,4)8-6-12;;/h12-13H,5-11H2,1-4H3;2*1H/q+2;;/p-2/t12?,13-,16?;;/m0../s1
InChI Key	ATGTZMGMKSLCDM-HJUOUDMOSA-L
CanonicalSyTyLFy	a0a564372381fccf
TotalMolweight	510.188
Molecular Weight	256.388
MonoisotopicMass	256.215078
CLogP	-5.7327
CLogS	0.087
H Acceptors	4
TotalSurfaceArea	196.37
Relative PSA	0.039721
PolarSurfaceArea	26.3
Drug-likeness	0.041214
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.55556
Molecula Flexibility	0.53277
Molecular Complexity	0.68861
Fragments	3
Non HAtoms	18
NonCHAtoms	4
Electronegative Atoms	4
StereoCenters	1
Rotatable Bond	5
Rings Closures	2
Small Rings	3
Sp3Atoms	16
Symmetricatoms	4
Amines	2
AlkylAmines	2
StereoCon	racemate

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