Methanediamine, N,N'-bis[4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]phenyl]-, hydrochloride (1:2)

CAS Number: 121525-83-5

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Nc(cc1)ccc1C(c(cc1)ccc1NCNc(cc1)ccc1C(c(cc1)ccc1N)=C(C=C1)C=CC1=N)=C(C=C1)C=CC1=N.Cl.Cl

Molecule Information

Mutagenic: low Tumorigenic: low Irritant: none

Formula

HCl.HCl.C39H34N6

Molecular Weight

586.741

Drug-likeness

-3.7943

CAS

121525-83-5

InChI key

GIUQJJYBFIKZTB-UHFFFAOYSA-N

SMILES

Nc(cc1)ccc1C(c(cc1)ccc1NCNc(cc1)ccc1C(c(cc1)ccc1N)=C(C=C1)C=CC1=N)=C(C=C1)C=CC1=N.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

low

Tumorigenic

low

Handling Watch

Irritant: none | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	121525-83-5
Molecule Name	Methanediamine, N,N'-bis[4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]phenyl]-, hydrochloride (1:2)
Molecular Formula	HCl.HCl.C39H34N6
SMILES	Nc(cc1)ccc1C(c(cc1)ccc1NCNc(cc1)ccc1C(c(cc1)ccc1N)=C(C=C1)C=CC1=N)=C(C=C1)C=CC1=N.Cl.Cl
InChI	InChI=1S/C39H34N6.2ClH/c40-32-13-1-26(2-14-32)38(27-3-15-33(41)16-4-27)30-9-21-36(22-10-30)44-25-45-37-23-11-31(12-24-37)39(28-5-17-34(42)18-6-28)29-7-19-35(43)20-8-29;;/h1-24,40,42,44-45H,25,41,43H2;2*1H
InChI Key	GIUQJJYBFIKZTB-UHFFFAOYSA-N
CanonicalSyTyLFy	961dae407fb2fdc
TotalMolweight	659.663
Molecular Weight	586.741
MonoisotopicMass	586.284494
CLogP	3.1736
CLogS	-6.667
H Acceptors	6
H Donors	6
TotalSurfaceArea	471.72
Relative PSA	0.17947
PolarSurfaceArea	123.8
Drug-likeness	-3.7943
Mutagenic	low
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions	methanediamine
Shape Index	0.51111
Molecula Flexibility	0.52228
Molecular Complexity	0.87275
Fragments	3
Non HAtoms	45
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	8
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	1
Symmetricatoms	28
Amines	2
Aromatic Amines	2
BasicNitrogens	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
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100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
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1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
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1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
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100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
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100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
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100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
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100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
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100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
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100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
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