BIAdb Atracurium 1254
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[http://crdd.osdd.net/raghava/biadb/detail.php?id=1254 Link to BIAdb Database] | [http://crdd.osdd.net/raghava/biadb/detail.php?id=1254 Link to BIAdb Database] | ||
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| + | [[Category:BIAdb]] | ||
Current revision
| BIAdb Atracurium 1254
| |
| Systematic (IUPAC) name | |
| benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate | |
| Identifiers | |
| CAS number | ? |
| ATC code | ? |
| PubChem | |
| Chemical data | |
| Formula | C59H77N2O15S+ |
| Mol. mass | 1086.31208 |
| SMILES | & |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Contents |
[edit] Description
[edit] Source
N/A
[edit] Function
Neuromuscular blocking agent
[edit] General Properties
*Molecular Weight
1086.31208
*Exact Mass
1085.504466
*Molecular Formula
C59H77N2O15S+
*IUPAC NAME
benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
*Canonical Smiles
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-]
*Isomeric Smiles
N/A
*XLogP
N/A
*Hydrogen bond donor
0
*Hydrogen bond acceptor
15
*Rotational Bond Count
26
*Topological Polar Surface Area
184
