N-(2-Hydroxyethyl)-N-[2-({Methyl[(2E)-3-(3,4,5-Trimethylphenyl)-2-Propen-1-Yl]Amino}Methyl)Phenyl]-5-Isoquinolinesulfonamide

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Properties Simple | Detailed

Formula C31H35N3O3S
IUPAC Name n-[2-[[[(e)-3-(3,4-dimethylphenyl)allyl]-methyl-amino]methyl]phenyl]-n-(2-hydroxyethyl)isoquinoline-5-sulfonamide
Molecular Mass 529.693 g·mol−1
Heat of Formation -195.6 ± 16.7 kJ·mol−1
Dipole Moment 5.04 ± 1.08 D
Volume 657.17 Å 3
Surface Area 473.71 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(n-(hydroxyethyl)-n-(5-isoquinolinesulfony)amino)-n-(3,4,5-trimethoxycinnamyl)-n-methylbenzylamine
  • cka 1303
  • cka-1303
  • n-(2-hydroxyethyl)-n-[2-[[methyl-[(e)-3-(3,4,5-trimethylphenyl)prop-2-enyl]amino]methyl]phenyl]-5-isoquinolinesulfonamide
  • n-(2-hydroxyethyl)-n-[2-[[methyl-[(e)-3-(3,4,5-trimethylphenyl)prop-2-enyl]amino]methyl]phenyl]isoquinoline-5-sulfonamide
CAS Number(s)
  • 159034-84-1
InChIKey ZZJCODWWEJQKAQ-CMDGGOBGSA-N
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