4,4'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxy)]bis(N,N-diethyl-N-methylbutan-1-aminium) diiodide

CAS Number: 10066-69-0

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CC[N+](C)(CC)CCCCOC(C(C(C1C(OCCCC[N+](C)(CC)CC)=O)c2ccccc2)C1c1ccccc1)=O.[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.C36H56N2O4

Molecular Weight

580.851

Drug-likeness

-7.0324

CAS

10066-69-0

InChI key

RTVGPORNXYHAKU-UHFFFAOYSA-L

SMILES

CC[N+](C)(CC)CCCCOC(C(C(C1C(OCCCC[N+](C)(CC)CC)=O)c2ccccc2)C1c1ccccc1)=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	10066-69-0
Molecule Name	4,4'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxy)]bis(N,N-diethyl-N-methylbutan-1-aminium) diiodide
Molecular Formula	I.I.C36H56N2O4
SMILES	CC[N+](C)(CC)CCCCOC(C(C(C1C(OCCCC[N+](C)(CC)CC)=O)c2ccccc2)C1c1ccccc1)=O.[I-].[I-]
InChI	InChI=1S/C36H56N2O4.2HI/c1-7-37(5,8-2)25-17-19-27-41-35(39)33-31(29-21-13-11-14-22-29)34(32(33)30-23-15-12-16-24-30)36(40)42-28-20-18-26-38(6,9-3)10-4;;/h11-16,21-24,31-34H,7-10,17-20,25-28H2,1-6H3;2*1H/q+2;;/p-2
InChI Key	RTVGPORNXYHAKU-UHFFFAOYSA-L
CanonicalSyTyLFy	80d122ee21e0b5b9
TotalMolweight	834.651
Molecular Weight	580.851
MonoisotopicMass	580.424008
CLogP	0.6654
CLogS	-4.198
H Acceptors	6
TotalSurfaceArea	475.46
Relative PSA	0.064864
PolarSurfaceArea	52.6
Drug-likeness	-7.0324
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.5
Molecula Flexibility	0.53995
Molecular Complexity	0.84008
Fragments	3
Non HAtoms	42
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	20
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	26
Symmetricatoms	25
Amines	2
AlkylAmines	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
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10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
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