(T-4)-Bis[3-[[(carboxy-??O)methyl](4-methylphenyl)amino-??N]-2-hydroxypropyl 2-methyl-2-propenoato]magnesium

CAS Number: 211810-95-6

Structure Viewer

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CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.[Mg+6]

Molecule Information

Mutagenic: high Tumorigenic: none Irritant: high

Formula

Mg.C16H20NO5.C16H20NO5

Molecular Weight

306.337

Drug-likeness

-23.835

CAS

211810-95-6

InChI key

ZEMHZYFJNDPVQE-UHFFFAOYSA-N

SMILES

CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.[Mg+6]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

none

Handling Watch

Irritant: high | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	211810-95-6
Molecule Name	(T-4)-Bis[3-[[(carboxy-??O)methyl](4-methylphenyl)amino-??N]-2-hydroxypropyl 2-methyl-2-propenoato]magnesium
Molecular Formula	Mg.C16H20NO5.C16H20NO5
SMILES	CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.[Mg+6]
InChI	InChI=1S/2C16H20NO5.Mg/c21-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h24-7,14,18H,1,8-10H2,2-3H3;/q2*-3;+6
InChI Key	ZEMHZYFJNDPVQE-UHFFFAOYSA-N
CanonicalSyTyLFy	77b7b10b78abe69a
TotalMolweight	636.979
Molecular Weight	306.337
MonoisotopicMass	306.134149
CLogP	-1.4738
CLogS	-2.178
H Acceptors	6
H Donors	1
TotalSurfaceArea	226.16
Relative PSA	0.21746
PolarSurfaceArea	63.6
Drug-likeness	-23.835
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Shape Index	0.59091
Molecula Flexibility	0.6447
Molecular Complexity	0.65645
Fragments	3
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	1
Rotatable Bond	9
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	9
Symmetricatoms	2
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ