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| CAS No.: | 64228-78-0 |
|---|---|
| Name: | pentamethylene bis[1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1H-isoquinoline-2-propionate], dioxalate |
| Molecular Structure: | |
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| Formula: | C51H66N2O12.2(C2H2O4) |
| Molecular Weight: | 1079.16 |
| Synonyms: | Pentamethylene bis(1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1H-isoquinoline-2-propionate), dioxalate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate; oxalic acid; |
| EINECS: | 264-741-3 |
| Boiling Point: | 916.8 °C at 760 mmHg |
| Flash Point: | 508.3 °C |
| PSA: | 206.70000 |
| LogP: | 4.46930 |
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Chemistry
Molecule structure of Atracurium oxalate (CAS NO.64228-78-0):
IUPAC Name: 5-[3-[1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate; oxalic acid
Molecular Weight: 1079.1457 g/mol
Molecular Formula: C51H66N2O12.2(C2H2O4)
Flash Point: 508.3 °C
Enthalpy of Vaporization: 133.39 kJ/mol
Boiling Point: 916.8 °C at 760 mmHg
Vapour Pressure: 1.44E-34 mmHg at 25 °C
H-Bond Donor: 4
H-Bond Acceptor: 22
Rotatable Bond Count: 28
Exact Mass: 1078.452193
MonoIsotopic Mass: 1078.452193
Topological Polar Surface Area: 282
Heavy Atom Count: 77
Canonical SMILES: COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CN4CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
InChI: InChI=1S/C51H66N2O12.2C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;2*3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;2*(H,3,4)(H,5,6)
InChIKey: NGJVDNJEQWIMBU-UHFFFAOYSA-N
EINECS of Atracurium oxalate (CAS NO.64228-78-0): 264-741-3
Specification
Atracurium oxalate (CAS NO.64228-78-0) is also named as Pentamethylene bis(1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1H-isoquinoline-2-propionate), dioxalate .