Molecule record

5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

C₅₃H₇₂N₂O₁₂

929.16 g/mol

Charge +2

Loading structure

Molecular properties

Formula: C₅₃H₇₂N₂O₁₂
Molar mass: 929.16 g·mol⁻¹
Exact mass: 928.5074 Da
Formal charge: +2
: 19
PubChem CID: 47319

Functional groups

Alkane / alkyl carbon

Aromatic ring

Ester

Ether

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

2GQ1IRY63P
64228-79-1
A 74, 33
Atracurium
Atracurium Impurity 53
Atracurium cation
Atracurium ion
BPBio1_000011

Show all 24 synonyms

BRN 1523633
BSPBio_000009
CHEBI:2914
CHEMBL1360
DTXCID7023726
DTXSID9043726
GTPL9537
Prestwick1_000005
Prestwick2_000005
Prestwick3_000005
RefChem:56876
SCHEMBL29462335
SCHEMBL7773510
SPBio_001930
UNII-2GQ1IRY63P
orb1982141

Structure identifiers

Canonical SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
Isomeric 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
InChI: InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
PubChem CID: 47319

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

Open source record