Di-[2-N,N,N-trimethylammonium]ethylthiocarbonate dichloride

ID: ALA3593961

PubChem CID: 122182289

Max Phase: Preclinical

Molecular Formula: C11H26Cl2N2O2S

Molecular Weight: 250.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)CCOC(=S)OCC[N+](C)(C)C.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C11H26N2O2S.2ClH/c1-12(2,3)7-9-14-11(16)15-10-8-13(4,5)6;;/h7-10H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  JJZOPYLFYRRJPP-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 18 15  0  0  0  0  0  0  0  0999 V2000
   15.4999    1.1254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7393    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7390    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999    1.1254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
M  CHG  4   1  -1   8   1  13   1  18  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 250.41

Molecular Weight (Monoisotopic): 250.1704

AlogP: 0.72

#Rotatable Bonds: 6

Polar Surface Area: 18.46

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -6.86

CX LogD: -6.86

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.51

Np Likeness Score: 0.25

References

1. Brunhofer-Bolzer G, Gabriel M, Studenik CR, Erker T..  (2015)  Discovery of small molecules with vasodilating characteristics and adjustable hydrolytic behavior.,  23  (15): [PMID:26072172] [10.1016/j.bmc.2015.05.049]

Source

Source(1):

• Scientific Literature