4a,8a-(Methaniminomethano)naphthalen-2-ol, 1,2-alpha,3,4,5,6,7,8-octahydro-10-methyl-, benzoate (ester), hydrochloride

HCID 205265

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Basic information

CAS: 17713-07-4
Standard SMILES: CN1CC23CCCCC2(CC(OC(=O)c2ccccc2)CC3)C1.Cl
InChIKey: XWFDIFIQUJFYGV-UHFFFAOYSA-N
Molecular formula: C20H28ClNO2
Average molar mass: 349.9 g/mol
Monoisotopic mass: 349.1808568

Names & identifiers

Preferred name: 4a,8a-(Methaniminomethano)naphthalen-2-ol, 1,2-alpha,3,4,5,6,7,8-octahydro-10-methyl-, benzoate (ester), hydrochloride
IUPAC: (12-methyl-12-azatricyclo[4.4.3.01,6]tridecan-3-yl) benzoate;hydrochloride
English name: 4A,8A-(Methaniminomethano)naphthalen-2-ol, 1,2-beta,3,4,5,6,7,8-octahydro-10-methyl-, benzoate (ester), hydrochloride
Molecular formula: C20H28ClNO2
Molecular weight: 349.9

Names & synonyms

17713-07-44a,8a-(Methaniminomethano)naphthalen-2-ol, 1,2-alpha,3,4,5,6,7,8-octahydro-10-methyl-, benzoate (ester), hydrochlorideRefChem:1071734DTXSID0093889917747-52-34a,8a-(Methaniminomethano)naphthalen-2-ol, 1,2-beta,3,4,5,6,7,8-octahydro-10-methyl-, benzoate (ester), hydrochloride10-Methyloctahydro-4a,8a-(methanoiminomethano)naphthalen-2-yl benzoate--hydrogen chloride (1/1)

Database identifiers

CAS: 17713-07-4、17747-52-3
PubChem CID: 205265
DTXSID: DTXSID00938899

Properties

Computed structural properties

Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 459

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