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Chemical : 5-Chloro-2-{[3-(3-{3-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}prop-2-en-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium iodide

Casrn : 108626-72-8

MolName : 5-Chloro-2-{[3-(3-{3-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}prop-2-en-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium iodide

MolecularFormula : I.C39H43N2Cl2S2

Smiles : CCN1c(cc(cc2)Cl)c2SC1=CC(CC(C)(C)C1)=CC1=C=CCC(CC(C)(C)C1)=CC1=Cc1[n+](CC)c(cc(cc2)Cl)c2s1.[I-]

InChI : InChI=1S/C39H43Cl2N2S2.HI/c1-7-42-32-20-30(40)12-14-34(32)44-36(42)18-28-16-26(22-38(3,4)24-28)10-9-11-27-17-29(25-39(5,6)23-27)19-37-43(8-2)33-21-31(41)13-15-35(33)45-37;/h9,12-21H,7-8,10,22-25H2,1-6H3;1H/q+1;/p-1

InChIK : QRRYPRPFNWUAHE-UHFFFAOYSA-M

CanonicalSyTyLFy : 2cf466de83b506ec

TotalMolweight : 801.722

Molweight : 674.822

MonoisotopicMass : 673.224467

CLogP : 6.7329

CLogS : -9.76

H Acceptors : 2

TotalSurfaceArea : 505.76

Relative PSA : 0.087314

PolarSurfaceArea : 60.66

Druglikeness : 2.2644

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : tert. immonium

Shape Index : 0.51111

Molecula Flexibility : 0.35822

Molecular Complexity : 0.94611

Fragments : 2

Non HAtoms : 45

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 17

Symmetricatoms : 2

Aromatic Nitrogens : 1

StereoCon : racemate

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
100-39-0	high	high	none	C7H7Br	171.037	-7.8241
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
100-09-4	none	none	none	C8H8O3	152.149	-1.597
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
100-61-8	high	none	none	C7H9N	107.155	-0.23765
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
100-53-8	none	high	high	C7H8S	124.207	-6.3177
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951
1000-87-9	none	none	none	C7H12	96.1723	-2.6557
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
100-47-0	high	none	high	C7H5N	103.124	-6.0498
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465

1 Click to Load Molecule - 5-Chloro-2-{[3-(3-{3-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}prop-2-en-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium iodide
2 Click to Load Molecule - 5-Chloro-2-{[3-(3-{3-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}prop-2-en-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium iodide

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Chemical : 5-Chloro-2-{[3-(3-{3-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}prop-2-en-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium iodide