Lithium 2-(acetyloxy)benzoate 3-carboxy-3-hydroxypentanedioate--6'-methoxycinchonan-9-ol--hydrogen chloride (3/1/1/1/2)

CAS Number: 8064-38-8

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CC(Oc(cccc1)c1C([O-])=O)=O.COc1cc2c(C(C(CC3CC4)N4CC3C=C)O)ccnc2cc1.[O-]C(CC(CC([O-])=O)(C(O)=O)O)=O.[Li+].[Li+].[Li+].Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.HCl.C9H7O4.C6H6O7.C20H24N2O2.Li.Li.Li

Molecular Weight

324.423

Drug-likeness

0.87864

CAS

8064-38-8

InChI key

MHGZJYVYOUXPIM-UHFFFAOYSA-K

SMILES

CC(Oc(cccc1)c1C([O-])=O)=O.COc1cc2c(C(C(CC3CC4)N4CC3C=C)O)ccnc2cc1.[O-]C(CC(CC([O-])=O)(C(O)=O)O)=O.[Li+].[Li+].[Li+].Cl.Cl

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	8064-38-8
Molecule Name	Lithium 2-(acetyloxy)benzoate 3-carboxy-3-hydroxypentanedioate--6'-methoxycinchonan-9-ol--hydrogen chloride (3/1/1/1/2)
Molecular Formula	HCl.HCl.C9H7O4.C6H6O7.C20H24N2O2.Li.Li.Li
SMILES	CC(Oc(cccc1)c1C([O-])=O)=O.COc1cc2c(C(C(CC3CC4)N4CC3C=C)O)ccnc2cc1.[O-]C(CC(CC([O-])=O)(C(O)=O)O)=O.[Li+].[Li+].[Li+].Cl.Cl
InChI	InChI=1S/C20H25N2O2.C9H8O4.C6H8O7.2ClH.3Li/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h3-6,8,11,13-14,19-20,22-23H,1,7,9-10,12H2,2H3;2-5H,1H3,(H,11,12);13H
InChI Key	MHGZJYVYOUXPIM-UHFFFAOYSA-K
CanonicalSyTyLFy	9bcdbadbb5bd4674
TotalMolweight	787.425
Molecular Weight	324.423
MonoisotopicMass	324.183778
CLogP	2.6104
CLogS	-3.097
H Acceptors	4
H Donors	1
TotalSurfaceArea	248.11
Relative PSA	0.15163
PolarSurfaceArea	45.59
Drug-likeness	0.87864
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.54167
Molecula Flexibility	0.43807
Molecular Complexity	0.88256
Fragments	8
Non HAtoms	24
NonCHAtoms	4
Electronegative Atoms	4
StereoCenters	5
Rotatable Bond	4
Rings Closures	4
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	12
Amines	1
AlkylAmines	1
Aromatic Nitrogens	1
BasicNitrogens	1
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ