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

CAS Number: 53222-18-7

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CCCN(C=C1)c(cccc2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](CCC)cc1.I.I

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

HI.HI.C33H34N6O

Molecular Weight

530.674

Drug-likeness

2.2292

CAS

53222-18-7

InChI key

WNGTVBLFVUQLQT-UHFFFAOYSA-N

SMILES

CCCN(C=C1)c(cccc2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](CCC)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	53222-18-7
Molecule Name	2-Amino-N-{4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl}-4-[(1-propylquinolin-4(1H)-ylidene)amino]benzene-1-carboximidate--hydrogen iodide (1/2)
Molecular Formula	HI.HI.C33H34N6O
SMILES	CCCN(C=C1)c(cccc2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)ccc1Nc1cc[n+](CCC)cc1.I.I
InChI	InChI=1S/C33H34N6O.2HI/c1-3-18-38-20-15-26(16-21-38)35-24-9-11-25(12-10-24)37-33(40)28-14-13-27(23-30(28)34)36-31-17-22-39(19-4-2)32-8-6-5-7-29(31)32;;/h5-17,20-23H,3-4,18-19H2,1-2H3,(H3,34,37,40);2*1H
InChI Key	WNGTVBLFVUQLQT-UHFFFAOYSA-N
CanonicalSyTyLFy	e59b85da74af39cf
TotalMolweight	786.49
Molecular Weight	530.674
MonoisotopicMass	530.279409
CLogP	-0.9931
CLogS	-6.492
H Acceptors	7
H Donors	2
TotalSurfaceArea	426.15
Relative PSA	0.16506
PolarSurfaceArea	92.95
Drug-likeness	2.2292
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.65
Molecula Flexibility	0.47444
Molecular Complexity	0.86391
Fragments	3
Non HAtoms	40
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	9
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	7
Symmetricatoms	4
Amines	2
Aromatic Amines	2
Aromatic Nitrogens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
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100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
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1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
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100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
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100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
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