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CAS 353791-85-2 1,4-CIS-1-(1-CYCLOOCTEN-1-YLMETHYL)-4-[[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO]-1-ETHYLPIPERIDINIUM IODIDE molecular structure lightbox
CAS RN: 353791-85-2

1,4-CIS-1-(1-CYCLOOCTEN-1-YLMETHYL)-4-[[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO]-1-ETHYLPIPERIDINIUM IODIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS353791-85-2
  • Purity/Analytical Methods: >99.0%
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353791-85-2 / 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide

Standard CAS: 353791-85-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
353791-85-2
Multi CAS
Yes
Molecular Formula
C30H37CL2IN2O2
Molecular Weight
655.400000
Exact Mass
654.127680
InChI
InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;
InChIKey
FOAFBMYSXIGAOX-LQGGPMKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
147.17
TPSA
38.33

LogP / Solubility

WLOGP
4.63
MLOGP
4.13
XLogP3
4.63
Consensus LogP
4.46
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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