(2,5-Dimethylpiperazine-1,4-diyl)di(ethane-2,1-diyl) bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]

CAS Number: 76891-00-4

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CC1N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)CC(C)N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)C1

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C44H70N2O6

Molecular Weight

723.048

Drug-likeness

-2.3923

CAS

76891-00-4

InChI key

YLNFAKIIRVXDDQ-UHFFFAOYSA-N

SMILES

CC1N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)CC(C)N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)C1

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	76891-00-4
Molecule Name	(2,5-Dimethylpiperazine-1,4-diyl)di(ethane-2,1-diyl) bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]
Molecular Formula	C44H70N2O6
SMILES	CC1N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)CC(C)N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)C1
InChI	InChI=1S/C44H70N2O6/c1-29-27-46(20-22-52-38(48)18-16-32-25-35(43(9,10)11)40(50)36(26-32)44(12,13)14)30(2)28-45(29)19-21-51-37(47)17-15-31-23-33(41(3,4)5)39(49)34(24-31)42(6,7)8/h23-26,29-30,49-50H,15-22,27-28H2,1-14H3
InChI Key	YLNFAKIIRVXDDQ-UHFFFAOYSA-N
CanonicalSyTyLFy	97c527aabcf6d52a
TotalMolweight	723.048
Molecular Weight	723.048
MonoisotopicMass	722.523388
CLogP	9.9494
CLogS	-7.396
H Acceptors	8
H Donors	2
TotalSurfaceArea	584.2
Relative PSA	0.13588
PolarSurfaceArea	99.54
Drug-likeness	-2.3923
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecula Flexibility	0.64103
Molecular Complexity	0.83887
Fragments	1
Non HAtoms	52
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	2
Rotatable Bond	18
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	36
Symmetricatoms	34
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon	unknown chirality

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