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Chemical : Potassium sodium 5-{[6-chloro-4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-3,4-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-3-{2-[4-(ethenesulfonyl)phenyl]hydrazinylidene}-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate (1/1/1)

Casrn : 101200-49-1

MolName : Potassium sodium 5-{[6-chloro-4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-3,4-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-3-{2-[4-(ethenesulfonyl)phenyl]hydrazinylidene}-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate (1/1/1)

MolecularFormula : K.C27H24N7O12ClS4.Na

Smiles : C=CS(CCOCC/N=C(/N/C(/N1)=N\c(cc(cc2C=C(/C3=N\Nc(cc4)ccc4S(C=C)(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c2C3=O)\N=C1Cl)(=O)=O.[Na+].[K+]

InChI : InChI=1S/C27H26ClN7O12S4.K.Na/c1-3-48(37,38)12-11-47-10-9-29-26-31-25(28)32-27(33-26)30-20-15-19(50(41,42)43)13-16-14-21(51(44,45)46)23(24(36)22(16)20)35-34-17-5-7-18(8-6-17)49(39,40)4-2;;/h3-8,13-15,34H,1-2,9-12H2,(H,41,42,43)(H,44,45,46)(H2,29,30,31,32,

InChIK : YCBWYXYEWLAXBK-UHFFFAOYSA-L

CanonicalSyTyLFy : 9e4ae6cdf29df0d4

TotalMolweight : 864.33

Molweight : 802.242

MonoisotopicMass : 801.00543

CLogP : -4.1989

CLogS : -5.433

H Acceptors : 19

H Donors : 3

TotalSurfaceArea : 533.66

Relative PSA : 0.4616

PolarSurfaceArea : 328.03

Druglikeness : -6.997

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : acyl-halogenide type

Shape Index : 0.5098

Molecula Flexibility : 0.40658

Molecular Complexity : 0.97553

Fragments : 3

Non HAtoms : 51

NonCHAtoms : 24

Electronegative Atoms : 24

Rotatable Bond : 14

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 6

BasicNitrogens : 2

AcidicOxygens : 2

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106
100-74-3	high	none	high	C6H13NO	115.175	3.7593
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638
100-41-4	high	high	high	C8H10	106.167	-2.68
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
100-53-8	none	high	high	C7H8S	124.207	-6.3177
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
100-81-2	none	none	none	C8H11N	121.182	-2.1005
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761
100-44-7	high	high	none	C7H7Cl	126.586	-2.365
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
1000-86-8	none	none	none	C7H12	96.1723	-10.397
100-61-8	high	none	none	C7H9N	107.155	-0.23765
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
1000-63-1	none	none	high	C8H18O	130.23	-19.78
100-79-8	none	low	none	C6H12O3	132.158	-9.8672
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529

1 Click to Load Molecule - Potassium sodium 5-{[6-chloro-4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-3,4-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-3-{2-[4-(ethenesulfonyl)phenyl]hydrazinylidene}-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate (1/1/1)
2 Click to Load Molecule - Potassium sodium 5-{[6-chloro-4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-3,4-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-3-{2-[4-(ethenesulfonyl)phenyl]hydrazinylidene}-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate (1/1/1)

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Chemical : Potassium sodium 5-{[6-chloro-4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-3,4-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-3-{2-[4-(ethenesulfonyl)phenyl]hydrazinylidene}-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate (1/1/1)