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Chemical : Potassium sodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate (1/1/1)

Casrn : 71701-19-4

MolName : Potassium sodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate (1/1/1)

MolecularFormula : K.C37H34N2O9S3.Na

Smiles : CCN(Cc1cc(S([O-])(=O)=O)ccc1)c(cc1)ccc1/C(/c(cccc1)c1S([O-])(=O)=O)=C(\C=C1)/C=C/C1=[N+](\CC)/Cc1cc(S([O-])(=O)=O)ccc1.[Na+].[K+]

InChI : InChI=1S/C37H36N2O9S3.K.Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1

InChIK : UVHCGJRQTNCABI-UHFFFAOYSA-L

CanonicalSyTyLFy : 5cab4400ffe0f692

TotalMolweight : 808.968

Molweight : 746.88

MonoisotopicMass : 746.142643

CLogP : -5.9791

CLogS : -2.501

H Acceptors : 11

TotalSurfaceArea : 526.16

Relative PSA : 0.24124

PolarSurfaceArea : 202.99

Druglikeness : -26.005

Mutagenic : high

Tumorigenic : low

Reproductive Effective : high

Irritant : none

Nasty Functions : tert. immonium

Shape Index : 0.45098

Molecula Flexibility : 0.48043

Molecular Complexity : 0.94361

Fragments : 3

Non HAtoms : 51

NonCHAtoms : 14

Electronegative Atoms : 14

Rotatable Bond : 12

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 12

Symmetricatoms : 7

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 3

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-61-8	high	none	none	C7H9N	107.155	-0.23765
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
100-68-5	none	none	none	C7H8S	124.207	-1.735
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
1000-86-8	none	none	none	C7H12	96.1723	-10.397
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989
100-41-4	high	high	high	C8H10	106.167	-2.68
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
100-22-1	high	high	none	C10H16N2	164.251	0.40939
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
100-99-2	none	none	low	C12H27Al	198.328	-22.009
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699
100-81-2	none	none	none	C8H11N	121.182	-2.1005
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100-46-9	none	none	none	C7H9N	107.155	-2.0712
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895

1 Click to Load Molecule - Potassium sodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate (1/1/1)
2 Click to Load Molecule - Potassium sodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate (1/1/1)

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Chemical : Potassium sodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate (1/1/1)