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EM 163

CAT: 0127-BUP09381-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09381-06Size:500 mg
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CAS Number
1206480-93-4
Purity
=95%
Smiles
N([C@H](C(=O)N1CCCC1)C(C)C)(C(=O)C2=C[N+](C)=C(C(N([C@H](C(=O)N3CCCC3)C(C)C)CCCC4=CC=CC=C4)=O)C=C2)CCCC5=CC=CC=C5.[I-]

Chemical Information

1-methyl-2-N,5-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,5-N-bis(3-phenylpropyl)pyridin-1-ium-2,5-dicarboxamide iodide
CAS Number1206480-93-4
PubChem CID44602511
IUPAC Name1-methyl-2-N,5-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,5-N-bis(3-phenylpropyl)pyridin-1-ium-2,5-dicarboxamide iodide
Molecular FormulaC44H60IN5O4
Molecular Weight849.9
Topological Polar Surface Area85.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Heavy Atom Count54
Formal Charge0
Complexity1170
SMILES
CC(C)[C@@H](C(=O)N1CCCC1)N(CCCC2=CC=CC=C2)C(=O)C3=C[N+](=C(C=C3)C(=O)N(CCCC4=CC=CC=C4)[C@@H](C(C)C)C(=O)N5CCCC5)C.[I-]
InChI
InChI=1S/C44H60N5O4.HI/c1-33(2)39(43(52)46-26-12-13-27-46)48(30-16-22-35-18-8-6-9-19-35)41(50)37-24-25-38(45(5)32-37)42(51)49(31-17-23-36-20-10-7-11-21-36)40(34(3)4)44(53)47-28-14-15-29-47;/h6-11,18-21,24-25,32-34,39-40H,12-17,22-23,26-31H2,1-5H3;1H/q+1;/p-1/t39-,40-;/m0./s1
InChIKey
WJCJDZIXEVJIKZ-OFUZFLEOSA-M
Chemical Structure
2D Structure
2D structure of 1-methyl-2-N,5-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,5-N-bis(3-phenylpropyl)pyridin-1-ium-2,5-dicarboxamide iodide
CAS: 1206480-93-4
CID: 44602511
Formula: C44H60IN5O4
MW: 849.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight849.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Exact Mass849.36900
Monoisotopic Mass849.36900
Topological Polar Surface Area85.1 Ų
Heavy Atom Count54
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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