SID92764815

ID: ALA1790040

PubChem CID: 10255256

Max Phase: Preclinical

Molecular Formula: C14H30I2N2O

Molecular Weight: 242.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1=O.[I-].[I-]

Standard InChI:  InChI=1S/C14H30N2O.2HI/c1-15(2,3)10-12-8-7-9-13(14(12)17)11-16(4,5)6;;/h12-13H,7-11H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  SDWPXURNHIOGNO-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 19 17  0  0  0  0  0  0  0  0999 V2000
    1.2321   -1.8214    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.8926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    2.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0
  4  9  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 10  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 11  1  0
  8 10  1  0
  8 12  1  0
 11 13  1  0
 12 13  1  0
M  CHG  4   1  -1   2  -1   4   1   5   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: 242.41

Molecular Weight (Monoisotopic): 242.2347

AlogP: 1.38

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -6.89

CX LogD: -6.89

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.55

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays