N,N,N-Trimethyl-3-[2-(trimethylazaniumyl)ethoxy]estra-1(10),2,4-trien-17-aminium diiodide

CAS Number: 142575-13-1

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C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1OCC[N+](C)(C)C)[C@H]2[N+](C)(C)C.[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.C26H44N2O

Molecular Weight

400.648

Drug-likeness

-1.7785

CAS

142575-13-1

InChI key

LWEFCZQLXGTRNG-JUXOIIPXSA-L

SMILES

C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1OCC[N+](C)(C)C)[C@H]2[N+](C)(C)C.[I-].[I-]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	142575-13-1
Molecule Name	N,N,N-Trimethyl-3-[2-(trimethylazaniumyl)ethoxy]estra-1(10),2,4-trien-17-aminium diiodide
Molecular Formula	I.I.C26H44N2O
SMILES	C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1OCC[N+](C)(C)C)[C@H]2[N+](C)(C)C.[I-].[I-]
InChI	InChI=1S/C26H44N2O.2HI/c1-26-15-14-22-21-11-9-20(29-17-16-27(2,3)4)18-19(21)8-10-23(22)24(26)12-13-25(26)28(5,6)7;;/h9,11,18,22-25H,8,10,12-17H2,1-7H3;2*1H/q+2;;/p-2/t22-,23+,24+,25-,26+;;/m1../s1
InChI Key	LWEFCZQLXGTRNG-JUXOIIPXSA-L
CanonicalSyTyLFy	f5222e7ab674cbb0
TotalMolweight	654.448
Molecular Weight	400.648
MonoisotopicMass	400.345363
CLogP	-1.8033
CLogS	-2.857
H Acceptors	3
TotalSurfaceArea	310.83
Relative PSA	-0.016858
PolarSurfaceArea	9.23
Drug-likeness	-1.7785
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.55172
Molecula Flexibility	0.3662
Molecular Complexity	0.90851
Fragments	3
Non HAtoms	29
NonCHAtoms	3
Electronegative Atoms	3
StereoCenters	5
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	23
Symmetricatoms	4
Amines	2
AlkylAmines	2
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
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1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
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10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
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