Magnesate(2-???)???, bis[N-???(1-???oxohexadecyl)???-???L-???glutamato(2-???)???-???N,???O1]???-???, (T-???4)???-

CAS Number: 744989-30-8

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

CCCCCCCCCCCCCCCC(NC(CCC([O-])=O)C([O-])=O)=O.CCCCCCCCCCCCCCCC(NC(CCC([O-])=O)C([O-])=O)=O.[Mg+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mg.C21H37NO5.C21H37NO5

Molecular Weight

383.527

Drug-likeness

-17.453

CAS

744989-30-8

InChI key

NERIUHZKGDWTSE-UHFFFAOYSA-J

SMILES

CCCCCCCCCCCCCCCC(NC(CCC([O-])=O)C([O-])=O)=O.CCCCCCCCCCCCCCCC(NC(CCC([O-])=O)C([O-])=O)=O.[Mg+2]

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	744989-30-8
Molecule Name	Magnesate(2-???)???, bis[N-???(1-???oxohexadecyl)???-???L-???glutamato(2-???)???-???N,???O1]???-???, (T-???4)???-
Molecular Formula	Mg.C21H37NO5.C21H37NO5
SMILES	CCCCCCCCCCCCCCCC(NC(CCC([O-])=O)C([O-])=O)=O.CCCCCCCCCCCCCCCC(NC(CCC([O-])=O)C([O-])=O)=O.[Mg+2]
InChI	InChI=1S/2C21H39NO5.Mg/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;/h218H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);/q;;+2/p-4
InChI Key	NERIUHZKGDWTSE-UHFFFAOYSA-J
CanonicalSyTyLFy	59d31be31273f2c1
TotalMolweight	791.359
Molecular Weight	383.527
MonoisotopicMass	383.267174
CLogP	0.986
CLogS	-4.399
H Acceptors	6
H Donors	1
TotalSurfaceArea	338.19
Relative PSA	0.23401
PolarSurfaceArea	109.36
Drug-likeness	-17.453
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.81481
Molecula Flexibility	0.56193
Molecular Complexity	0.59188
Fragments	3
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	1
Rotatable Bond	19
Sp3Atoms	20
Amides	1
AcidicOxygens	2
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ