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Decamethoxine

CAT: 0127-OR1035470-04Size: 10 gDry Ice: NoHazardous: No
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CAT#:0127-OR1035470-04Size:10 g
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CAS Number
38146-42-8
Purity
95%
Smiles
O=C(C[N+](C)(CCCCCCCCCC[N+](C)(CC(OC1CC(CCC1C(C)C)C)=O)C)C)OC2CC(CCC2C(C)C)C.[Cl-].[Cl-]

Chemical Information

Decamethoxin

structure

CAS Number38146-42-8
PubChem CID118984404
IUPAC Name10-[dimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium dichloride
Molecular FormulaC38H74Cl2N2O4
Molecular Weight693.9
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count21
Heavy Atom Count46
Formal Charge0
Complexity771
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)C(C)C.[Cl-].[Cl-]
InChI
InChI=1S/C38H74N2O4.2ClH/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4;;/h29-36H,11-28H2,1-10H3;2*1H/q+2;;/p-2/t31-,32-,33+,34+,35-,36-;;/m1../s1
InChIKey
LRQIWRXCHWNNEA-MWZFJMJKSA-L
Chemical Structure
2D Structure
2D structure of Decamethoxin
CAS: 38146-42-8
CID: 118984404
Formula: C38H74Cl2N2O4
MW: 693.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count21
Exact Mass692.5025642
Monoisotopic Mass692.5025642
Topological Polar Surface Area52.6 Ų
Heavy Atom Count46
Formal Charge0
Complexity771
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Alternative Products

CatalogName
JH913179Decamethoxine

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