6-[dodec-1-enyl]-3,7,9-trimethyl-3,4-dihydroquinolizin-5-ium

ID: ALA4637857

PubChem CID: 156012476

Max Phase: Preclinical

Molecular Formula: C24H38N+

Molecular Weight: 340.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC/C=C/c1c(C)cc(C)c2[n+]1CC(C)C=C2

Standard InChI:  InChI=1S/C24H38N/c1-5-6-7-8-9-10-11-12-13-14-15-23-21(3)18-22(4)24-17-16-20(2)19-25(23)24/h14-18,20H,5-13,19H2,1-4H3/q+1/b15-14+

Standard InChI Key:  RQZNOSIWPXFUJD-CCEZHUSRSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8902  -21.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890  -22.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173  -21.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020  -21.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203  -22.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003  -22.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958  -23.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096  -23.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295  -23.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357  -22.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744  -22.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996  -20.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303  -21.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271  -20.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401  -19.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560  -20.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1690  -19.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849  -20.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412  -23.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5979  -19.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3139  -20.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268  -19.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428  -20.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557  -19.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1717  -20.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
  4 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4637857

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.58

Molecular Weight (Monoisotopic): 340.2999

AlogP: 6.80

#Rotatable Bonds: 10

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: 0.87

References

1. Nakagawa Y, Sawaki Y, Miyanishi W, Shimomura S, Shibata T, Ojika M..  (2020)  Relationship among structure, cytotoxicity, and Michael acceptor reactivity of quinocidin.,  28  (4): [PMID:31956051] [10.1016/j.bmc.2020.115308]

Source

Source(1):

• Scientific Literature