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

CAS Number: 53222-39-2

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CC(N(C)c(cc1)c2cc1N)=C/C2=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.C30H29N7O

Molecular Weight

503.608

Drug-likeness

2.3433

CAS

53222-39-2

InChI key

GJCSPWUUXUBHFM-UHFFFAOYSA-N

SMILES

CC(N(C)c(cc1)c2cc1N)=C/C2=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	53222-39-2
Molecule Name	2-Amino-4-[(6-amino-1,2-dimethylquinolin-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.C30H29N7O
SMILES	CC(N(C)c(cc1)c2cc1N)=C/C2=N\c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](C)cc1.I.I
InChI	InChI=1S/C30H29N7O.2HI/c1-19-16-28(26-17-20(31)4-11-29(26)37(19)3)34-24-9-10-25(27(32)18-24)30(38)35-22-7-5-21(6-8-22)33-23-12-14-36(2)15-13-23;;/h4-18H,31H2,1-3H3,(H3,32,35,38);2*1H
InChI Key	GJCSPWUUXUBHFM-UHFFFAOYSA-N
CanonicalSyTyLFy	c51f8a02321b6a8e
TotalMolweight	759.424
Molecular Weight	503.608
MonoisotopicMass	503.243358
CLogP	-2.5724
CLogS	-5.979
H Acceptors	8
H Donors	3
TotalSurfaceArea	390.1
Relative PSA	0.21946
PolarSurfaceArea	118.97
Drug-likeness	2.3433
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.57895
Molecula Flexibility	0.43999
Molecular Complexity	0.88077
Fragments	3
Non HAtoms	38
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	4
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
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
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1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
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1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ