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2-[2-[[(2S)-2-hydroxypropyl]amino]-3H-benzimidazol-1-ium-1-yl]-1-[4-,

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摘 要: 2-[2-[[(2S)-2-hydroxypropyl]amino]-3H-benzimidazol-1-ium-1-yl]-1-[4-,(phenylmethyl)piperazin-4-ium-1-yl]ethanone,Canonical SMILES: CC(CNC1=[N+](C2=CC=CC=C2N1)CC(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)O,Isomeric SMILES: C[C@@H](CNC1=[N+](C2=CC=CC=C2N1)CC(=O)N
[Synonyms]

[Structure]
 2-[2-[[(2S)-2-hydroxypropyl]amino]-3H-benzimidazol-1-ium-1-yl]-1-[4-,

[ Properties Computed from Structure]
Molecular Weight409.52454 [g/mol]
Molecular FormulaC23H31N5O2+2
H-Bond Donor4
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count3
Exact Mass409.247775
MonoIsotopic Mass409.247775
Topological Polar Surface Area76.7
Heavy Atom Count30
Formal Charge2
Complexity548
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: 2-[2-[[(2S)-2-hydroxypropyl]amino]-3H-benzimidazol-1-ium-1-yl]-1-[4-
(phenylmethyl)piperazin-4-ium-1-yl]ethanone
Canonical SMILES: CC(CNC1=[N+](C2=CC=CC=C2N1)CC(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)O
Isomeric SMILES: C[C@@H](CNC1=[N+](C2=CC=CC=C2N1)CC(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)O
InChI: InChI=1/C23H29N5O2/c1-18(29)15-24-23-25-20-9-5-6-10-21(20)28(23)17-22
(30)27-13-11-26(12-14-27)16-19-7-3-2-4-8-19/h2-10,18,29H,11-17H2,1H3,(H,
24,25)/p+2/t18-/m0/s1/fC23H31N5O2/h24-26H/q+2

 
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