Structural Complex
Chemical ID: A1DJL
IUPAC Name: (6S,9R,13S)-6,9-dimethyl-2,5,8,11-tetraoxatetradecan-13-amine
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C12 H27 N O4
Molecular weight: 249.347
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 16
Heavy Atoms: 17
Systematic name
Program Version Descriptor
ACDLabs 14.52 (6S,9R,13S)-6,9-dimethyl-2,5,8,11-tetraoxatetradecan-13-amine
OpenEye OEToolkits 3.1.0.0 (2~{S})-1-[(2~{R})-2-[(2~{S})-2-(2-methoxyethoxy)propoxy]propoxy]propan-2-amine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COCCOC(C)COC(C)COCC(C)N
InChI InChI 1.06 InChI=1S/C12H27NO4/c1-10(13)7-15-8-11(2)17-9-12(3)16-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11+,12-/m0/s1
InChIKey InChI 1.06 ANJJAGCMPNBPQD-TUAOUCFPSA-N
SMILES_CANONICAL CACTVS 3.385 COCCO[C@@H](C)CO[C@H](C)COC[C@H](C)N
SMILES CACTVS 3.385 COCCO[CH](C)CO[CH](C)COC[CH](C)N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H](COC[C@@H](C)OC[C@H](C)OCCOC)N
SMILES OpenEye OEToolkits 3.1.0.0 CC(COCC(C)OCC(C)OCCOC)N
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