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Ethidium-Arginine conjugates (2S)-5-(diaminomethylideneamino)-2-[3-[6-

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摘 要:Ethidium-Arginine conjugates (2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino],propanoylamino]pentanoic acid,Canonical SMILES: C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)N
[Synonyms]
Ethidium-Arginine conjugates
[Structure]
Ethidium-Arginine conjugates (2S)-5-(diaminomethylideneamino)-2-[3-[6-

[ Properties Computed from Structure]
Molecular Weight684.80774 [g/mol]
Molecular FormulaC36H46N9O5+
H-Bond Donor8
H-Bond Acceptor10
Rotatable Bond Count17
Tautomer Count64
Exact Mass684.362191
MonoIsotopic Mass684.362191
Topological Polar Surface Area245
Heavy Atom Count50
Formal Charge1
Complexity1170
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: (2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,
8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino]
propanoylamino]pentanoic acid
Canonical SMILES: C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)NCCCCCC(=O)NCCC(=O)NC
(CCCN=C(N)N)C(=O)O)N)N
Isomeric SMILES: C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)NCCCCCC(=O)NCCC(=O)N
[C@@H](CCCN=C(N)N)C(=O)O)N)N
InChI: InChI=1/C36H45N9O5/c1-45-30-21-25(38)12-14-27(30)26-13-11-24(37)20-28
(26)33(45)22-7-5-8-23(19-22)34(48)42-16-4-2-3-10-31(46)41-18-15-32(47)
44-29(35(49)50)9-6-17-43-36(39)40/h5,7-8,11-14,19-21,29,38H,2-4,6,9-10,
15-18,37H2,1H3,(H8,39,40,41,42,43,44,46,47,48,49,
50)/p+1/t29-/m0/s1/fC36H46N9O5/h38,41-42,44,49H,39-40H2/q+1

 
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