2-Amino-4-[(6-amino-1-ethylquinolin-4(1H)-ylidene)amino]-N-{4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl}benzene-1-carboximidate--hydrogen iodide (1/2)

CAS Number: 53222-26-7

Structure Viewer

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CCN(C=C1)c(ccc(N)c2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](CC)cc1.I.I

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

HI.HI.C31H31N7O

Molecular Weight

517.635

Drug-likeness

1.2936

CAS

53222-26-7

InChI key

HFZOILQZMHALAY-UHFFFAOYSA-N

SMILES

CCN(C=C1)c(ccc(N)c2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](CC)cc1.I.I

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	53222-26-7
Molecule Name	2-Amino-4-[(6-amino-1-ethylquinolin-4(1H)-ylidene)amino]-N-{4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl}benzene-1-carboximidate--hydrogen iodide (1/2)
Molecular Formula	HI.HI.C31H31N7O
SMILES	CCN(C=C1)c(ccc(N)c2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](CC)cc1.I.I
InChI	InChI=1S/C31H31N7O.2HI/c1-3-37-16-13-24(14-17-37)34-22-6-8-23(9-7-22)36-31(39)26-11-10-25(20-28(26)33)35-29-15-18-38(4-2)30-12-5-21(32)19-27(29)30;;/h5-20H,3-4,32H2,1-2H3,(H3,33,36,39);2*1H
InChI Key	HFZOILQZMHALAY-UHFFFAOYSA-N
CanonicalSyTyLFy	3e8fe5391f8bae83
TotalMolweight	773.451
Molecular Weight	517.635
MonoisotopicMass	517.259008
CLogP	-2.5792
CLogS	-6.028
H Acceptors	8
H Donors	3
TotalSurfaceArea	407.15
Relative PSA	0.21027
PolarSurfaceArea	118.97
Drug-likeness	1.2936
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.61538
Molecula Flexibility	0.45851
Molecular Complexity	0.87275
Fragments	3
Non HAtoms	39
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	5
Symmetricatoms	4
Amines	3
Aromatic Amines	3
Aromatic Nitrogens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
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1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
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1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
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1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
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100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ