ID: ALA1398631

Max Phase: Unknown

Molecular Formula: C21H32N+

Molecular Weight: 298.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC[n+]1ccc2ccccc2c1

Standard InChI:  InChI=1S/C21H32N/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22/h11-12,14-16,18-19H,2-10,13,17H2,1H3/q+1

Standard InChI Key:  ZFCMISKWVFUWHP-UHFFFAOYSA-N

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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 298.49

Molecular Weight (Monoisotopic): 298.2529

AlogP: 6.05

#Rotatable Bonds: 11

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.35

Np Likeness Score: 0.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays