Ianthelliformisamine B TFA

CAT: 0931-T27570-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T27570-01Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1643593-29-6

Target

Others, Antibacterial

Related Pathways

Others, Microbiology/Virology

Bioactivity

Ianthelliformisamine B TFA, an antibiotic enhancer, is used to against resistant Gram-negative bacteria.

Smiles

OC(C(F)(F)F)=O.NCCCCNCCCNC(/C=C/C1=CC(Br)=C(C(Br)=C1)OC)=O.OC(C(F)(F)F)=O

Molecular Formula

C21H27Br2F6N3O6

Molecular Weight

691.25

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Ianthelliformisamine B diTFA

CAS Number	1643593-29-6
PubChem CID	59051899
IUPAC Name	(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;bis(2,2,2-trifluoroacetic acid)
Molecular Formula	C21H27Br2F6N3O6
Molecular Weight	691.3
Topological Polar Surface Area	151
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Heavy Atom Count	38
Formal Charge	0
Complexity	454

SMILES

COC1=C(C=C(C=C1Br)/C=C/C(=O)NCCCNCCCCN)Br.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C17H25Br2N3O2.2C2HF3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-4-9-21-8-3-2-7-20;2*3-2(4,5)1(6)7/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23);2*(H,6,7)/b6-5+;;

InChIKey

FKIKCFCKBQMKRB-TXOOBNKBSA-N

Chemical Structure

2D Structure

CAS: 1643593-29-6

CID: 59051899

Formula: C21H27Br2F6N3O6

MW: 691.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	691.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Exact Mass	691.01503
Monoisotopic Mass	689.01708
Topological Polar Surface Area	151 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	454
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
GTR19224365-01	Ianthelliformisamine A TFA
HY-130280	Ianthelliformisamine A (TFA)
HY-130282	Ianthelliformisamine C (ditrifluoroacetate)
GTR19224364-01	Ianthelliformisamine B TFA
MBS5777281	Ianthelliformisamine C TFA
HY-130281	Ianthelliformisamine B (diTFA)

Ianthelliformisamine B TFA

Chemical Information

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