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CAS 18300-31-7 1 1′-DIETHYL-4 4′-DICARBOCYANINE IODIDE, Dye content 90 % molecular structure lightbox
CAS RN: 18300-31-7

1 1′-DIETHYL-4 4′-DICARBOCYANINE IODIDE, Dye content 90 %

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260205 100mg In stock Inquiry
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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250313 100mg Out of stock 8-10 business days Inquiry
  • Product code: LIND920104
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18300-31-7 / (4E)-1-ethyl-4-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]quinoline iodide

Standard CAS: 18300-31-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18300-31-7
Multi CAS
No
Molecular Formula
C27H27IN2
Molecular Weight
506.400000
Exact Mass
506.121900
SMILES
CCN1C=C/C(=C\C=C\C=C\C2=CC=[N+](C3=CC=CC=C23)CC)/C4=CC=CC=C41.[I-]
InChI
InChI=1S/C27H27N2.HI/c1-3-28-20-18-22(24-14-8-10-16-26(24)28)12-6-5-7-13-23-19-21-29(4-2)27-17-11-9-15-25(23)27;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
XDGZLJIBGBJNTI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
124.57
TPSA
7.12

LogP / Solubility

WLOGP
3.16
MLOGP
2.82
XLogP3
3.16
Consensus LogP
3.05
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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