((2-((2-Hydroxyethyl)(2-(stearoyloxy)ethyl)amino)ethyl)imino)diethylene distearate, compound with diethyl sulphate (1:1)

CAS Number: 94166-34-4

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CCCCCCCCCCCCCCCCCC(OCCN(CCN(CCOC(CCCCCCCCCCCCCCCCC)=O)CCOC(CCCCCCCCCCCCCCCCC)=O)CCO)=O.CCOS(OCC)(=O)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C4H10O4S.C64H126N2O7

Molecular Weight

1035.71

Drug-likeness

-21.672

CAS

94166-34-4

InChI key

RXDXIYWUFIQNAL-UHFFFAOYSA-N

SMILES

CCCCCCCCCCCCCCCCCC(OCCN(CCN(CCOC(CCCCCCCCCCCCCCCCC)=O)CCOC(CCCCCCCCCCCCCCCCC)=O)CCO)=O.CCOS(OCC)(=O)=O

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	94166-34-4
Molecule Name	((2-((2-Hydroxyethyl)(2-(stearoyloxy)ethyl)amino)ethyl)imino)diethylene distearate, compound with diethyl sulphate (1:1)
Molecular Formula	C4H10O4S.C64H126N2O7
SMILES	CCCCCCCCCCCCCCCCCC(OCCN(CCN(CCOC(CCCCCCCCCCCCCCCCC)=O)CCOC(CCCCCCCCCCCCCCCCC)=O)CCO)=O.CCOS(OCC)(=O)=O
InChI	InChI=1S/C64H126N2O7.C4H10O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(68)71-59-55-65(54-58-67)52-53-66(56-60-72-63(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-61-73-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-3-7-9(5,6)8-
InChI Key	RXDXIYWUFIQNAL-UHFFFAOYSA-N
CanonicalSyTyLFy	c1c1d2a168e00470
TotalMolweight	1189.9
Molecular Weight	1035.71
MonoisotopicMass	1034.9565
CLogP	20.748
CLogS	-12.592
H Acceptors	9
H Donors	1
TotalSurfaceArea	958.56
Relative PSA	0.093181
PolarSurfaceArea	105.61
Drug-likeness	-21.672
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63014
Molecula Flexibility	0.66286
Molecular Complexity	0.68511
Fragments	2
Non HAtoms	73
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	65
Sp3Atoms	67
Symmetricatoms	22
Amines	2
AlkylAmines	2
BasicNitrogens	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
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1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
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100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
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1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
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1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
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100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
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1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
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100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
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100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
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