2-Amino-N-{3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl}-4-[(1-methylquinolin-4(1H)-ylidene)amino]benzene-1-carboximidate--hydrogen iodide (1/2)

CAS Number: 53222-34-7

Structure Viewer

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CN(C=C1)c(cccc2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)cc(N)c1Nc1cc[n+](C)cc1.I.I

Molecule Information

Mutagenic: low Tumorigenic: high Irritant: high

Formula

HI.HI.C29H27N7O

Molecular Weight

489.581

Drug-likeness

1.1376

CAS

53222-34-7

InChI key

NSSVPBWJDHZSEA-UHFFFAOYSA-N

SMILES

CN(C=C1)c(cccc2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)cc(N)c1Nc1cc[n+](C)cc1.I.I

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

low

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	53222-34-7
Molecule Name	2-Amino-N-{3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl}-4-[(1-methylquinolin-4(1H)-ylidene)amino]benzene-1-carboximidate--hydrogen iodide (1/2)
Molecular Formula	HI.HI.C29H27N7O
SMILES	CN(C=C1)c(cccc2)c2/C1=N/c(cc1)cc(N)c1/C(/[O-])=N/c(cc1)cc(N)c1Nc1cc[n+](C)cc1.I.I
InChI	InChI=1S/C29H27N7O.2HI/c1-35-14-11-19(12-15-35)32-27-10-8-21(18-25(27)31)34-29(37)22-9-7-20(17-24(22)30)33-26-13-16-36(2)28-6-4-3-5-23(26)28;;/h3-18H,31H2,1-2H3,(H3,30,34,37);2*1H
InChI Key	NSSVPBWJDHZSEA-UHFFFAOYSA-N
CanonicalSyTyLFy	3ed81f2e7d26bf00
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	low
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions	1,2-diamino-aryl
Shape Index	0.59459
Molecula Flexibility	0.43088
Molecular Complexity	0.85628
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	2
Amines	3
Aromatic Amines	3
Aromatic Nitrogens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
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100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
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1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
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1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
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1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
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100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
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100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
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100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
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1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
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100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
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