N-(3-Dimethylaminopropyl)Benzylpenicillinamide
[CAS# 105603-45-0]

Identification

• Name: N-(3-Dimethylaminopropyl)Benzylpenicillinamide
• Synonyms: (2S,5R,6R)-N-(3-Dimethylaminopropyl)-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenylethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxamide; (2S,5R,6R)-N-(3-Dimethylaminopropyl)-7-Keto-3,3-Dimethyl-6-[(2-Phenylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxamide; (2S,5R,6R)-N-(3-Dimethylaminopropyl)-3,3-Dimethyl-7-Oxo-6-(2-Phenylethanoylamino)-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxamide
• Molecular Formula: C₂₁H₃₀N₄O₃S
• Molecular Weight: 418.55
• CAS Registry Number: 105603-45-0
• SMILES: [C@H]1(N2[C@H](SC1(C)C)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)NCCCN(C)C
• InChI: 1S/C21H30N4O3S/c1-21(2)17(18(27)22-11-8-12-24(3)4)25-19(28)16(20(25)29-21)23-15(26)13-14-9-6-5-7-10-14/h5-7,9-10,16-17,20H,8,11-13H2,1-4H3,(H,22,27)(H,23,26)/t16-,17+,20-/m1/s1
• InChIKey: VLBRNOPWGXMNBE-FUHIMQAGSA-N

Properties

• Density: 1.259g/cm³ (Cal.)
• Boiling point: 713.102°C at 760 mmHg (Cal.)
• Flash point: 385.07°C (Cal.)