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Chemical : Benzamide, N-[16,17,22,23-tetrahydro-17,22-dioxo-5,10,15,24-tetrakis(sulfooxy)naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazol-18-yl]-, potassium salt (1:4)

Casrn : 72379-59-0

MolName : Benzamide, N-[16,17,22,23-tetrahydro-17,22-dioxo-5,10,15,24-tetrakis(sulfooxy)naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazol-18-yl]-, potassium salt (1:4)

MolecularFormula : K.K.K.K.C49H25N3O19S4

Smiles : [O-]S(OC(CC1=O)=C(C=C(c2c(C=C3)c(c4c(c(c5cc6c7)cc6ccc7OS([O-])(=O)=O)[nH]c(-c(c(C6)c(c7ccccc77)OS([O-])(=O)=O)c7OS([O-])(=O)=O)c4C6=O)c5[nH]2)C3=C2)C2=C1NC(c1ccccc1)=O)(=O)=O.[K+].[K+].[K+].[K+]

InChI : InChI=1S/C49H29N3O19S4.4K/c53-35-19-34-39(48(71-75(65,66)67)27-9-5-4-8-26(27)47(34)70-74(62,63)64)46-40(35)41-38-28-13-11-23-16-31-30(37(69-73(59,60)61)20-36(54)43(31)52-49(55)21-6-2-1-3-7-21)18-29(23)42(28)50-44(38)33-17-24-14-25(68-72(56,57)58)12-10-22(

InChIK : RXBRVARKJNTRAG-UHFFFAOYSA-J

CanonicalSyTyLFy : a172cf21dc53268

TotalMolweight : 1244.4

Molweight : 1088

MonoisotopicMass : 1086.99651

CLogP : -3.5129

CLogS : -8.946

H Acceptors : 22

H Donors : 3

TotalSurfaceArea : 689.35

Relative PSA : 0.42069

PolarSurfaceArea : 394.06

Druglikeness : -0.36769

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.30667

Molecula Flexibility : 0.21597

Molecular Complexity : 1.1624

Fragments : 5

Non HAtoms : 75

NonCHAtoms : 26

Electronegative Atoms : 26

Rotatable Bond : 10

Rings Closures : 12

Small Rings : 12

Aromatic Rings : 8

Aromatic Atoms : 36

Sp3Atoms : 14

Symmetricatoms : 6

Amides : 1

Aromatic Nitrogens : 2

AcidicOxygens : 4

StereoCon :

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-62-9	low	none	none	C7H7N	105.14	-1.1924
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
100-41-4	high	high	high	C8H10	106.167	-2.68
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
100-65-2	high	none	none	C6H7NO	109.128	-1.548
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
100-53-8	none	high	high	C7H8S	124.207	-6.3177
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746
100021-05-4	none	none	none	C21H28O2	312.451	0.95307
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100-76-5	none	none	high	C7H13N	111.187	3.5517
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
100-51-6	high	high	high	C7H8O	108.14	-2.2456
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
100-49-2	none	none	none	C7H14O	114.187	-9.3679
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916

1 Click to Load Molecule - Benzamide, N-[16,17,22,23-tetrahydro-17,22-dioxo-5,10,15,24-tetrakis(sulfooxy)naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazol-18-yl]-, potassium salt (1:4)
2 Click to Load Molecule - Benzamide, N-[16,17,22,23-tetrahydro-17,22-dioxo-5,10,15,24-tetrakis(sulfooxy)naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazol-18-yl]-, potassium salt (1:4)

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Chemical : Benzamide, N-[16,17,22,23-tetrahydro-17,22-dioxo-5,10,15,24-tetrakis(sulfooxy)naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazol-18-yl]-, potassium salt (1:4)