Methyl N-{(3S)-1-[(1-Methyl-1H-Imidazol-5-Yl)Methyl]-6-Phenyl-1,2,3,4-Tetrahydro-3-Quinolinyl}-N-[(1-Methyl-1H-Imidazol-4-Yl)Sulfonyl]Glycinate

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Properties Simple | Detailed

Formula C27H30N6O4S
IUPAC Name methyl 2-[[(1s,3s)-1-[(1-methyl-4h-imidazol-1-ium-4-ylium-5-yl)methyl]-6-phenyl-3,4-dihydro-2h-quinolin-3-yl]-[(3-methyl-4h-imidazol-3-ium-4-ylium-5-yl)sulfonyl]amino]acetate
Molecular Mass 534.630 g·mol−1
Heat of Formation -199.6 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 627.24 Å 3
Surface Area 482.97 Å 2
HOMO Energy -8.19 ± 0.55 eV
LUMO Energy 3.25 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(3s)-1-[(3-methyl-4-imidazolyl)methyl]-6-phenyl-3,4-dihydro-2h-quinolin-3-yl]-[(1-methyl-4-imidazolyl)sulfonyl]amino]acetic acid methyl ester
  • 2-[[(3s)-1-[(3-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2h-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonyl-amino]acetic acid methyl ester
  • methyl 2-[[(3s)-1-[(3-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2h-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonyl-amino]ethanoate
  • s48
InChIKey AXHJABJJHXFRSM-QHCPKHFHSA-N
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