1-butyl-3,5-dimethyl-2-[1-methylhex-1-enyl]pyridin-1-ium

ID: ALA4649014

PubChem CID: 156020634

Max Phase: Preclinical

Molecular Formula: C18H30N+

Molecular Weight: 260.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C(\C)c1c(C)cc(C)c[n+]1CCCC

Standard InChI:  InChI=1S/C18H30N/c1-6-8-10-11-16(4)18-17(5)13-15(3)14-19(18)12-9-7-2/h11,13-14H,6-10,12H2,1-5H3/q+1/b16-11+

Standard InChI Key:  CGERCAWYBXVNNF-LFIBNONCSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   15.2152   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2141   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6425   -4.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9270   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6453   -5.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9253   -6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4994   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9246   -3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3553   -4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3522   -3.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0652   -3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7811   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4941   -3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2102   -3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0714   -4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594   -6.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3585   -6.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6436   -7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9295   -6.8886    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
  2  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4649014

   ---

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: 260.44

Molecular Weight (Monoisotopic): 260.2373

AlogP: 4.98

#Rotatable Bonds: 7

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: 1.84

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: 0.52

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