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CAS 1497420-70-8 Cy5-SE (triethylamine salt) molecular structure lightbox
CAS RN: 1497420-70-8

Cy5-SE (triethylamine salt)

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6 package records6 with current stock1 grade group
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Batchno.20260110 100mg In stock Shanghai Inquiry
Batchno.20250615 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1497420-70-8
  • Purity/Analytical Methods: >99.0%
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1497420-70-8 / N,N-diethylethanamine;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

Standard CAS: 1497420-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1497420-70-8
Multi CAS
No
Molecular Formula
C43H58N4O10S2
Molecular Weight
855.100000
Exact Mass
854.359436
SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C.CCN(CC)CC
InChI
InChI=1S/C37H43N3O10S2.C6H15N/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42;1-4-7(5-2)6-3/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49);4-6H2,1-3H3
InChIKey
IFUMHFCOWWJPSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
16
H-bond acceptors
11
H-bond donors
1
Molar refractivity
225
TPSA
184.74

LogP / Solubility

WLOGP
6.54
MLOGP
5.84
XLogP3
6.54
Consensus LogP
6.31
Log S (ESOL)
-8.36
Class (ESOL)
Insoluble
Log S (Ali)
-11.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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