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SSM 3 Trifluoroacetate

CAT: 0572-TRC-S686485-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S686485-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
922732-52-3
Synonyms
rel-N,N'''-[[(1R,3S,4S,6R)-4,6-Bis[(aminoiminomethyl)amino]-1,3-cyclohexanediyl]bis(oxy-4,1-phenylene)]bis[guanidine]
Hazard Statement
No Data Available
Smiles
N=C(N)NC(C=C1)=CC=C1O[C@@H](C2)[C@@H](NC(N)=N)C[C@@H](NC(N)=N)[C@@H]2OC3=CC=C(NC(N)=N)C=C3
Molecular Formula
C22H32N12O2
Molecular Weight
496.57
InChI
InChI=1S/C22H32N12O2/c23-19(24)31-11-1-5-13(6-2-11)35-17-10-18(16(34-22(29)30)9-15(17)33-21(27)28)36-14-7-3-12(4-8-14)32-20(25)26/h1-8,15-18H,9-10H2,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/t15-,16+,17-,18+
Additionnal Information
IUPAC name: 1,1'-((1R,3S,4S,6R)-4,6-bis(4-guanidinophenoxy)cyclohexane-1,3-diyl)diguanidine
Shipping Conditions
Room Temperature

Chemical Information

Ssm3 tfa
CAS Number922732-52-3
PubChem CID121513857
IUPAC Name2-[4-[(1R,2R,4S,5S)-2,4-bis(diaminomethylideneamino)-5-[4-(diaminomethylideneamino)phenoxy]cyclohexyl]oxyphenyl]guanidine;tetrakis(2,2,2-trifluoroacetic acid)
Molecular FormulaC30H36F12N12O10
Molecular Weight952.7
Topological Polar Surface Area425
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count26
Rotatable Bond Count8
Heavy Atom Count64
Formal Charge0
Complexity832
SMILES
C1[C@H]([C@@H](C[C@@H]([C@H]1N=C(N)N)OC2=CC=C(C=C2)N=C(N)N)OC3=CC=C(C=C3)N=C(N)N)N=C(N)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C22H32N12O2.4C2HF3O2/c23-19(24)31-11-1-5-13(6-2-11)35-17-10-18(16(34-22(29)30)9-15(17)33-21(27)28)36-14-7-3-12(4-8-14)32-20(25)26;4*3-2(4,5)1(6)7/h1-8,15-18H,9-10H2,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34);4*(H,6,7)/t15-,16+,17-,18+;;;;
InChIKey
JYRRXGHBFAELIV-YAOLEPIASA-N
Chemical Structure
2D Structure
2D structure of Ssm3 tfa
CAS: 922732-52-3
CID: 121513857
Formula: C30H36F12N12O10
MW: 952.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight952.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count26
Rotatable Bond Count8
Exact Mass952.2485733
Monoisotopic Mass952.2485733
Topological Polar Surface Area425 Ų
Heavy Atom Count64
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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