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CAS 21409-35-8 1-OCTYLGUANIDINE HEMISULFATE 97 molecular structure lightbox
CAS RN: 21409-35-8

1-OCTYLGUANIDINE HEMISULFATE 97

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260307 100mg / 250mg / 1g Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS21409-35-8
  • Purity/Analytical Methods: >99.0%
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21409-35-8 / bis(2-octylguanidine);sulfuric acid

Standard CAS: 21409-35-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21409-35-8
Multi CAS
No
Molecular Formula
C18H44N6O4S
Molecular Weight
440.600000
Exact Mass
440.314475
SMILES
CCCCCCCCN=C(N)N.CCCCCCCCN=C(N)N.OS(=O)(=O)O
InChI
InChI=1S/2C9H21N3.H2O4S/c2*1-2-3-4-5-6-7-8-12-9(10)11;1-5(2,3)4/h2*2-8H2,1H3,(H4,10,11,12);(H2,1,2,3,4)
InChIKey
DTTVLDRWEFQROK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.89
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
6
Molar refractivity
122.28
TPSA
203.4

LogP / Solubility

WLOGP
2.59
MLOGP
2.31
XLogP3
2.59
Consensus LogP
2.5
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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