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Chemical : Potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E,5E)-5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

Casrn : 252255-42-8

MolName : Potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E,5E)-5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

MolecularFormula : K.C45H51N4O14S2

Smiles : CC1(C)c(cc(cc2)S([O-])(=O)=O)c2[N+](CCCCCC(ON(C(CC2)=O)C2=O)=O)=C1/C=C/C=C/C=C(\C1(C)C)/N(CCCCCC(ON(C(CC2)=O)C2=O)=O)c(cc2)c1cc2S([O-])(=O)=O.[K+]

InChI : InChI=1S/C45H52N4O14S2.K/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53;/h5,8-9,14-15,18-21,28-29

InChIK : OYBBXRFVUWPWJZ-UHFFFAOYSA-M

CanonicalSyTyLFy : 36c635592a2afca7

TotalMolweight : 975.144

Molweight : 936.046

MonoisotopicMass : 935.284321

CLogP : -1.2427

CLogS : -5.887

H Acceptors : 18

TotalSurfaceArea : 661.86

Relative PSA : 0.28618

PolarSurfaceArea : 264.77

Druglikeness : -42.734

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : tert. immonium; N-acyloxy-amide

Shape Index : 0.44615

Molecula Flexibility : 0.37478

Molecular Complexity : 0.99215

Fragments : 2

Non HAtoms : 65

NonCHAtoms : 20

Electronegative Atoms : 20

Rotatable Bond : 21

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 26

Symmetricatoms : 10

AcidicOxygens : 2

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462
100-29-8	none	none	none	C8H9NO3	167.163	-8.928
1000-86-8	none	none	none	C7H12	96.1723	-10.397
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
100-74-3	high	none	high	C6H13NO	115.175	3.7593
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108
100021-05-4	none	none	none	C21H28O2	312.451	0.95307
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
100-99-2	none	none	low	C12H27Al	198.328	-22.009
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
100012-67-7	high	high	high	C12H12O5	236.222	-19.846
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
100-38-9	none	none	high	C6H15NS	133.258	0.17671
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326
10002-97-8	none	none	none	C18H30O2	278.434	0.24997
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35
100-41-4	high	high	high	C8H10	106.167	-2.68
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322

1 Click to Load Molecule - Potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E,5E)-5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
2 Click to Load Molecule - Potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E,5E)-5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

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Chemical : Potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E,5E)-5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate