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

ID: ALA4644143

PubChem CID: 156018202

Max Phase: Preclinical

Molecular Formula: C18H26N+

Molecular Weight: 256.41

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H26N/c1-5-6-7-8-9-17-15(3)12-16(4)18-11-10-14(2)13-19(17)18/h8-12,14H,5-7,13H2,1-4H3/q+1/b9-8+

Standard InChI Key:  SFWCJYABJOPDQM-CMDGGOBGSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.4485  -13.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473  -13.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757  -13.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604  -12.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785  -13.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586  -14.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541  -15.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678  -15.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940  -14.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328  -14.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578  -11.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886  -12.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855  -11.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984  -11.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144  -11.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274  -11.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433  -11.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996  -15.5544    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
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4644143

   ---

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: 256.41

Molecular Weight (Monoisotopic): 256.2060

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: 1.06

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