Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-4'-(dimethylamino)methyl-2-methoxy-, citrate

HCID 115686

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Basic information

CAS: 64036-54-0
Standard SMILES: COc1ccc2c(c1)C1(OCC(CN(C)C)O1)c1ccccc1CO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: IBCWSCSWYMNIQN-UHFFFAOYSA-N
Molecular formula: C26H31NO11
Average molar mass: 533.5 g/mol
Monoisotopic mass: 533.1897108

Names & identifiers

Preferred name: Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-4'-(dimethylamino)methyl-2-methoxy-, citrate
IUPAC: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(2'-methoxyspiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-yl)-N,N-dimethylmethanamine

Names & synonyms

64036-54-0Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-4'-(dimethylamino)methyl-2-methoxy-, citrateRefChem:381083DTXSID409819802-Hydroxypropane-1,2,3-tricarboxylic acid--1-(2-methoxy-6H-spiro[dibenzo[b,e]oxepine-11,2'-[1,3]dioxolan]-4'-yl)-N,N-dimethylmethanamine (1/1)

Database identifiers

CAS: 64036-54-0
PubChem CID: 115686
DTXSID: DTXSID40981980

Properties

Computed structural properties

Topological polar surface area: 172 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 12
Rotatable bonds: 8
Heavy atoms: 38
Formal charge: 0
Complexity: 686

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