N,N'-{Cyclopropane-1,2-diylbis[(ethane-2,1-diyl)oxycarbonyl]}bis(N,N-dimethylmethanaminium) diiodide

CAS Number: 69766-52-5

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C[N+](C)(C)C(OCC[C@H]1[C@H](CCOC([N+](C)(C)C)=O)C1)=O.[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.C15H30N2O4

Molecular Weight

302.413

Drug-likeness

-1.1335

CAS

69766-52-5

InChI key

HMYRJDCUVPEMQO-FQDOXHKTSA-L

SMILES

C[N+](C)(C)C(OCC[C@H]1[C@H](CCOC([N+](C)(C)C)=O)C1)=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	69766-52-5
Molecule Name	N,N'-{Cyclopropane-1,2-diylbis[(ethane-2,1-diyl)oxycarbonyl]}bis(N,N-dimethylmethanaminium) diiodide
Molecular Formula	I.I.C15H30N2O4
SMILES	C[N+](C)(C)C(OCC[C@H]1[C@H](CCOC([N+](C)(C)C)=O)C1)=O.[I-].[I-]
InChI	InChI=1S/C15H30N2O4.2HI/c1-16(2,3)14(18)20-9-7-12-11-13(12)8-10-21-15(19)17(4,5)6;;/h12-13H,7-11H2,1-6H3;2*1H/q+2;;/p-2/t12-,13+;;
InChI Key	HMYRJDCUVPEMQO-FQDOXHKTSA-L
CanonicalSyTyLFy	78365058462daa01
TotalMolweight	556.213
Molecular Weight	302.413
MonoisotopicMass	302.220558
CLogP	-4.2954
CLogS	-1.11
H Acceptors	6
TotalSurfaceArea	234.62
Relative PSA	0.13145
PolarSurfaceArea	52.6
Drug-likeness	-1.1335
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.66667
Molecula Flexibility	0.70512
Molecular Complexity	0.55002
Fragments	3
Non HAtoms	21
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	2
Rotatable Bond	8
Rings Closures	1
Small Rings	1
Sp3Atoms	17
Symmetricatoms	12
Amides	2
StereoCon	this enantiomer

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