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3-[1-[(5S)-1-butyl-2,4,6-trioxo-1,,3-diazinan-5-yl]ethenylamino]propy

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摘 要: 3-[1-[(5S)-1-butyl-2,4,6-trioxo-1,,3-diazinan-5-yl]ethenylamino]propyl-dimethylazanium,Canonical SMILES: CCCCN1C(=O)C(C(=O)NC1=O)C(=C)NCCC[NH+](C)C,Isomeric SMILES: CCCCN1C(=O)[C@H](C(=O)NC1=O)C(=C)NCCC[NH+](C)C,InChI: InChI=1/C15H26N4O3/c1-5-6-10-1
[Synonyms]

[Structure]
 3-[1-[(5S)-1-butyl-2,4,6-trioxo-1,,3-diazinan-5-yl]ethenylamino]propy

[ Properties Computed from Structure]
Molecular Weight311.39988 [g/mol]
Molecular FormulaC15H27N4O3+
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count3
Exact Mass311.208316
MonoIsotopic Mass311.208316
Topological Polar Surface Area83
Heavy Atom Count22
Formal Charge1
Complexity448
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[1-[(5S)-1-butyl-2,4,6-trioxo-1,
3-diazinan-5-yl]ethenylamino]propyl-dimethylazanium
Canonical SMILES: CCCCN1C(=O)C(C(=O)NC1=O)C(=C)NCCC[NH+](C)C
Isomeric SMILES: CCCCN1C(=O)[C@H](C(=O)NC1=O)C(=C)NCCC[NH+](C)C
InChI: InChI=1/C15H26N4O3/c1-5-6-10-19-14(21)12(13(20)17-15(19)22)11(2)16-8-7-
9-18(3)4/h12,16H,2,5-10H2,1,3-4H3,(H,17,20,
22)/p+1/t12-/m0/s1/fC15H27N4O3/h17-18H/q+1

 
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