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C32H40N6 | Cheminformatics

(E)-1-benzyl-N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine

Molecular Formula : C32H40N6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-benzyl-N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine

MolecularFormula : C32H40N6

Smiles : C(C1(CN(CC2C3)CCN3C1)/C2=N/N=C(/C(C1)C2)\C3(Cc4ccccc4)CN2CCN1C3)c1ccccc1

InChI : InChI=1S/C32H40N6/c1-3-7-25(8-4-1)15-31-21-35-11-12-36(22-31)18-27(17-35)29(31)33-34-30-28-19-37-13-14-38(20-28)24-32(30,23-37)16-26-9-5-2-6-10-26/h1-10,27-28H,11-24H2

InChIK : XCAOLZVVOKXBBD-UHFFFAOYSA-N

TotalMolweight : 508.712

Molweight : 508.712

MonoisotopicMass : 508.331444

CLogP : 4.8286

CLogS : -2.576

H Acceptors : 6

TotalSurfaceArea : 377.62

Relative PSA : 0.098565

PolarSurfaceArea : 37.68

Druglikeness : 4.5213

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : dimethylene-hydrazine

Shape Index : 0.42105

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 8

Small Rings : 10

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 22

Symmetricatoms : 12

Amines : 4

AlkylAmines : 4

BasicNitrogens : 4

StereoCon :

Request More Details | (E)-1-benzyl-N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine


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