N~1~,N~4~-Bis{4-[(acridin-9(10H)-ylidene)amino]phenyl}butane-1,4-disulfonamide--hydrogen chloride (1/2)

CAS Number: 66725-15-3

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O=S(CCCCS(Nc(cc1)ccc1N=C1c(cccc2)c2Nc2c1cccc2)(=O)=O)(Nc(cc1)ccc1N=C1c(cccc2)c2Nc2c1cccc2)=O.Cl.Cl

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: none

Formula

HCl.HCl.C42H36N6O4S2

Molecular Weight

752.918

Drug-likeness

-5.7493

CAS

66725-15-3

InChI key

QYPHZJBBGLAYQI-UHFFFAOYSA-N

SMILES

O=S(CCCCS(Nc(cc1)ccc1N=C1c(cccc2)c2Nc2c1cccc2)(=O)=O)(Nc(cc1)ccc1N=C1c(cccc2)c2Nc2c1cccc2)=O.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	66725-15-3
Molecule Name	N~1~,N~4~-Bis{4-[(acridin-9(10H)-ylidene)amino]phenyl}butane-1,4-disulfonamide--hydrogen chloride (1/2)
Molecular Formula	HCl.HCl.C42H36N6O4S2
SMILES	O=S(CCCCS(Nc(cc1)ccc1N=C1c(cccc2)c2Nc2c1cccc2)(=O)=O)(Nc(cc1)ccc1N=C1c(cccc2)c2Nc2c1cccc2)=O.Cl.Cl
InChI	InChI=1S/C42H36N6O4S2.2ClH/c49-53(50,47-31-23-19-29(20-24-31)43-41-33-11-1-5-15-37(33)45-38-16-6-2-12-34(38)41)27-9-10-28-54(51,52)48-32-25-21-30(22-26-32)44-42-35-13-3-7-17-39(35)46-40-18-8-4-14-36(40)42;;/h1-8,11-26,47-48H,9-10,27-28H2,(H,43,45)(H,44,46
InChI Key	QYPHZJBBGLAYQI-UHFFFAOYSA-N
CanonicalSyTyLFy	bbb3472afd7dbd2
TotalMolweight	825.84
Molecular Weight	752.918
MonoisotopicMass	752.223944
CLogP	8.0138
CLogS	-13.046
H Acceptors	10
H Donors	4
TotalSurfaceArea	549.04
Relative PSA	0.22953
PolarSurfaceArea	157.88
Drug-likeness	-5.7493
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.51852
Molecula Flexibility	0.48016
Molecular Complexity	0.95865
Fragments	3
Non HAtoms	54
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	9
Rings Closures	8
Small Rings	8
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	6
Symmetricatoms	36
Amides	2
Amines	2
Aromatic Amines	2

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Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ