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
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ