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Details

Stereochemistry ACHIRAL
Molecular Formula C30H27N2S2.Br
Molecular Weight 559.583
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of CARBOCYANIN DBTC

SMILES

[Br-].CCN1\C(SC2=C1C3=C(C=CC=C3)C=C2)=C\C(C)=C\C4=[N+](CC)C5=C6C=CC=CC6=CC=C5S4

InChI

InChIKey=MPBRYMWMMKKRGC-UHFFFAOYSA-M
InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula BrH
Molecular Weight 80.912
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C30H27N2S2
Molecular Weight 479.679
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 2
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
4MB06G6N2I
Record Status Validated (UNII)
Record Version