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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