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

Casrn : 1311966-47-8

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

MolecularFormula : K.C43H49N4O14S2

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(\C1(C)C)/N(CCCCCC(ON(C(CC2)=O)C2=O)=O)c(cc2)c1cc2S([O-])(=O)=O.[K+]

InChI : InChI=1S/C43H50N4O14S2.K/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51;/h11-13,16-19,26-27H,5-10,14-15

InChIK : CBHGNVAPFRTZCF-UHFFFAOYSA-M

CanonicalSyTyLFy : 3251b5953d3b3db6

TotalMolweight : 949.106

Molweight : 910.008

MonoisotopicMass : 909.268671

CLogP : -1.8993

CLogS : -5.575

H Acceptors : 18

TotalSurfaceArea : 635.36

Relative PSA : 0.29811

PolarSurfaceArea : 264.77

Druglikeness : -42.897

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.42857

Molecula Flexibility : 0.402

Molecular Complexity : 0.9927

Fragments : 2

Non HAtoms : 63

NonCHAtoms : 20

Electronegative Atoms : 20

Rotatable Bond : 20

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
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
017257-81-7	none	none	none	C6H10O2	114.143	0.9106
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
1000-87-9	none	none	none	C7H12	96.1723	-2.6557
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
100-45-8	none	none	high	C7H9N	107.155	-10.018
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
10002-97-8	none	none	none	C18H30O2	278.434	0.24997
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
100-66-3	high	none	high	C7H8O	108.14	-2.0846
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
100009-23-2	none	none	high	C17H22	226.362	-9.7346
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137
100-18-5	none	none	none	C12H18	162.275	-2.5088
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
100021-05-4	none	none	none	C21H28O2	312.451	0.95307
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989

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