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Formula C25H13N6O3S
IUPAC Name 5-[4-buta-1,3-diynyl-2-methyl-5-[(2-methylenespiro[2.5]octa-4,7-dien-6-ylidene)methylene]-6-oxo-pyrimidin-3-ium-1-yl]penta-2,4-diynylidynesulfonium; carbon dioxide; molecular nitrogen
Molecular Mass 477.474 g·mol−1
Heat of Formation 3636.9 ± 16.7 kJ·mol−1
Dipole Moment 6.29 ± 1.08 D
Volume 547.92 Å 3
Surface Area 421.27 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -2.81 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]-1-pyrimidinyl]methyl]-3-thiophenecarboxylic acid methyl ester
  • 2-[[4-butyl-6-keto-2-methyl-5-[4-[2-(2h-tetrazol-5-yl)phenyl]benzyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid methyl ester
  • methyl 2-((4-butyl-2-methyl-6-oxo-5-(p-(o-1h-tetrazol-5-ylphenyl)benzyl)-1(6h)-pyrimidinyl)methyl)-3-thiophenecarboxylate
  • methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
CAS Number(s)
  • 148564-47-0
InChIKey QVFVAKQHELFATN-UHFFFAOYSA-N
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