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Chemical : Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2)

Casrn : 49831-05-2

MolName : Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2)

MolecularFormula : K.K.C44H48N12O16S4.Na.Na

Smiles : CC(CN(CC(C)O)c1nc(Nc(cc2)ccc2S([O-])(=O)=O)nc(Nc2cc(S([O-])(=O)=O)c(C=Cc(ccc(Nc3nc(N(CC(C)O)CC(C)O)nc(Nc(cc4)ccc4S([O-])(=O)=O)n3)c3)c3S([O-])(=O)=O)cc2)n1)O.[Na+].[Na+].[K+].[K+]

InChI : InChI=1S/C44H52N12O16S4.2K.2Na/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)

InChIK : JZTCJJWQJRZIEV-UHFFFAOYSA-J

CanonicalSyTyLFy : 2183c35e09f0347d

TotalMolweight : 1253.37

Molweight : 1129.2

MonoisotopicMass : 1128.21941

CLogP : -6.9502

CLogS : -5.616

H Acceptors : 28

H Donors : 8

TotalSurfaceArea : 781.48

Relative PSA : 0.4384

PolarSurfaceArea : 475.18

Druglikeness : -12.693

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.42105

Molecula Flexibility : 0.48061

Molecular Complexity : 0.95004

Fragments : 5

Non HAtoms : 76

NonCHAtoms : 32

Electronegative Atoms : 32

StereoCenters : 4

Rotatable Bond : 24

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 6

Aromatic Atoms : 36

Sp3Atoms : 24

Symmetricatoms : 46

Aromatic Nitrogens : 6

BasicNitrogens : 6

AcidicOxygens : 4

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
100-40-3	none	none	high	C8H12	108.183	-9.1684
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462
100-44-7	high	high	none	C7H7Cl	126.586	-2.365
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768
100-50-5	none	none	high	C7H10O	110.155	-9.6048
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943
100-66-3	high	none	high	C7H8O	108.14	-2.0846
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793
100-71-0	none	none	none	C7H9N	107.155	-2.2725
100-47-0	high	none	high	C7H5N	103.124	-6.0498
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
100-29-8	none	none	none	C8H9NO3	167.163	-8.928
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
100-49-2	none	none	none	C7H14O	114.187	-9.3679
100-41-4	high	high	high	C8H10	106.167	-2.68
100-61-8	high	none	none	C7H9N	107.155	-0.23765
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735

1 Click to Load Molecule - Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2)
2 Click to Load Molecule - Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2)

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Chemical : Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2)