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Details

Stereochemistry ACHIRAL
Molecular Formula C39H47N3.2Br
Molecular Weight 717.619
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ANNINE-6PLUS

SMILES

[Br-].[Br-].CCCCN(CCCC)C1=CC=C2C(C=CC3=C2C=CC4=C3C=CC5=C4C=CC6=C5C=C[N+](CCC[N+](C)(C)C)=C6)=C1

InChI

InChIKey=LGXPDFMRHWKUGJ-UHFFFAOYSA-L
InChI=1S/C39H47N3.2BrH/c1-6-8-23-41(24-9-7-2)31-13-16-32-29(27-31)11-14-36-34(32)17-19-39-37-15-12-30-28-40(22-10-26-42(3,4)5)25-21-33(30)35(37)18-20-38(36)39;;/h11-21,25,27-28H,6-10,22-24,26H2,1-5H3;2*1H/q+2;;/p-2

HIDE SMILES / InChI

Molecular Formula Br
Molecular Weight 79.904
Charge -1
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C39H47N3
Molecular Weight 557.8106
Charge 2
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
ZSR3UB5RG2
Record Status Validated (UNII)
Record Version