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Common name


iminoctadine

Formula


C18H41N7

CAS


13516-27-3

IUPAC name


1,1'-(iminodioctamethylene)diguanidine

SMILES


C(CCCCNC(=N)N)CCCNCCCCCCCCNC(=N)N

INCHI


InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)

Physicochemical Properties

Molecular weight:

356.35

Molar refractivity:

79.114

Num. bonds:

24

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

7

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

7

Num. H-bond donors:

5

Complexity of system:

24.07

Lipophilicity

ALogP:

-5.217

MLogP:

2.67

XLogP:

2.856

Water Solubility

CLogS:

-5.937

Geometric

PPSA-1:

749.616

PNSA-1:

230.6

RPCS:

1.171

RNCS:

1.171

THSA:

805.563

TPSA:

123.317

RHSA:

0.822

RPSA:

0.178

Electrostatic

RPCG:

0.056

RNCG:

0.125

Flexibility

Num. Rot. bonds: 18

18

Frac. of Rot. bonds:

0.75

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

11

topoDiameter:

22

TopoPSA:

140.83
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.143

QEF:

0

Gau:

4.65839