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

CAS Number: 53222-25-6

Structure Viewer

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

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

HI.HI.C29H27N7O

Molecular Weight

489.581

Drug-likeness

1.1376

CAS

53222-25-6

InChI key

NDNQIQRYUWPUGN-UHFFFAOYSA-N

SMILES

CN(C=C1)c(ccc(N)c2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](C)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	53222-25-6
Molecule Name	2-Amino-4-[(6-amino-1-methylquinolin-4(1H)-ylidene)amino]-N-{4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl}benzene-1-carboximidate--hydrogen iodide (1/2)
Molecular Formula	HI.HI.C29H27N7O
SMILES	CN(C=C1)c(ccc(N)c2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](C)cc1.I.I
InChI	InChI=1S/C29H27N7O.2HI/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28;;/h3-18H,30H2,1-2H3,(H3,31,34,37);2*1H
InChI Key	NDNQIQRYUWPUGN-UHFFFAOYSA-N
CanonicalSyTyLFy	dadd9cbf5108e1fd
TotalMolweight	745.397
Molecular Weight	489.581
MonoisotopicMass	489.227708
CLogP	-3.2415
CLogS	-5.723
H Acceptors	8
H Donors	3
TotalSurfaceArea	379.63
Relative PSA	0.22551
PolarSurfaceArea	118.97
Drug-likeness	1.1376
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.59459
Molecula Flexibility	0.44335
Molecular Complexity	0.8584
Fragments	3
Non HAtoms	37
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	3
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
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
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100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
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100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
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1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
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100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
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100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
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100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
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1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
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1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
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100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
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