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78915-47-6 | METHYL 4-[[[3-(1-PHENYLPROPAN-2-YL)-1-OXA-2-AZA-3-AZONIACYCLOPENTA-2,4-DIEN-5-YL]CARBAMOYLAMINO]METHYL]BENZOATE CHLORIDE
CAS No: 78915-47-6 Catalog No: AG005D65 MDL No:
Product Description
Catalog Number:
AG005D65
Chemical Name:
METHYL 4-[[[3-(1-PHENYLPROPAN-2-YL)-1-OXA-2-AZA-3-AZONIACYCLOPENTA-2,4-DIEN-5-YL]CARBAMOYLAMINO]METHYL]BENZOATE CHLORIDE
CAS Number:
78915-47-6
Molecular Formula:
C21H23ClN4O4
Molecular Weight:
430.8847
IUPAC Name:
methyl 4-[[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]methyl]benzoate;chloride
InChI:
InChI=1S/C21H22N4O4.ClH/c1-15(12-16-6-4-3-5-7-16)25-14-19(29-24-25)23-21(27)22-13-17-8-10-18(11-9-17)20(26)28-2;/h3-11,14-15H,12-13H2,1-2H3,(H-,22,23,24,27);1H
InChI Key:
KFBWDUGTINRTBE-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)CNC(=O)Nc1on[n+](c1)C(Cc1ccccc1)C.[Cl-]
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
430.141g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
430.889g/mol
Monoisotopic Mass:
430.141g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
97.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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