Isoquinoline, 1-((4-ethoxy-3-methoxyphenyl)methyl)-6,7-dimethoxy-3-methyl-, phosphate (1:1)

HCID 21877

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Basic information

CAS: 5667-46-9
Standard SMILES: CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC.O=P(O)(O)O
InChIKey: YZKZXTBSUSEYQZ-UHFFFAOYSA-N
Molecular formula: C22H28NO8P
Average molar mass: 465.4 g/mol
Monoisotopic mass: 465.15525385

Names & identifiers

Preferred name: Isoquinoline, 1-((4-ethoxy-3-methoxyphenyl)methyl)-6,7-dimethoxy-3-methyl-, phosphate (1:1)
IUPAC: 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;phosphoric acid

Names & synonyms

Dioxyline phosphatePaveril phosphatePaveroneLivera5667-46-9DIMOXYLINE PHOSPHATE9M18MC2SIEDTXSID402052346,7-Dimethoxy-1-(4'-ethoxy-3'-methoxybenzyl)-3-methylisoquinoline phosphateIsoquinoline, 1-((4-ethoxy-3-methoxyphenyl)methyl)-6,7-dimethoxy-3-methyl-, phosphate (1:1)Isoquinoline, 1-(4-ethoxy-3-methoxybenzyl)-6,7-dimethoxy-3-methyl-, phosphate (1:1)L-08146

Show more names

RefChem:1087758DTXCID40127725227-126-01-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;phosphoric acid6670-95-71-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolinium dihydrogen phosphateUNII-9M18MC2SIE1-((4-Ethoxy-3-methoxyphenyl)methyl)-6,7-dimethoxy-3-methylisoquinolinium dihydrogen phosphate

Database identifiers

CAS: 5667-46-9
PubChem CID: 21877
DTXSID: DTXSID40205234
UNII: 9M18MC2SIE
EC Number: 227-126-0

Properties

Computed structural properties

Topological polar surface area: 128 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 498

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