[(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide

C28H42Br2N2O3 — CID 70407824

IUPAC[(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide
SMILESBr.Br.CCCCN1CC2CC[C@@H](N(C)C)C(C1)[C@@H]2OC(=O)C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C28H38N2O2.2BrH.H2O/c1-4-5-18-30-19-23-16-17-25(29(2)3)24(20-30)27(23)32-28(31)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;;;/h6-15,23-27H,4-5,16-20H2,1-3H3;2*1H;1H2/t23?,24?,25-,27-;;;/m1.../s1
InChIKeyLHPOFWXKRXOALO-PTXPZPJYSA-N
MW614.46 g/mol
LogP5.13
Rot. Bonds8

About [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide

[(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide (PubChem CID 70407824) has the molecular formula C28H42Br2N2O3 and a molecular weight of 614.46 g/mol. Its IUPAC name is [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide.

Molecular Properties

Compound Name[(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide
PubChem CID70407824
Molecular FormulaC28H42Br2N2O3
Molecular Weight614.46 g/mol
Exact Mass612.16
IUPAC Name[(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide
SMILESBr.Br.CCCCN1CC2CC[C@@H](N(C)C)C(C1)[C@@H]2OC(=O)C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C28H38N2O2.2BrH.H2O/c1-4-5-18-30-19-23-16-17-25(29(2)3)24(20-30)27(23)32-28(31)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;;;/h6-15,23-27H,4-5,16-20H2,1-3H3;2*1H;1H2/t23?,24?,25-,27-;;;/m1.../s1
InChIKeyLHPOFWXKRXOALO-PTXPZPJYSA-N
XLogP5.13
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide?
The IUPAC name of [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide (CID 70407824) is [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide.
What is the SMILES notation for [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide?
The canonical SMILES for [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide is Br.Br.CCCCN1CC2CC[C@@H](N(C)C)C(C1)[C@@H]2OC(=O)C(c1ccccc1)c1ccccc1.O.
What is the InChIKey of [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide?
The InChIKey is LHPOFWXKRXOALO-PTXPZPJYSA-N. The full InChI is InChI=1S/C28H38N2O2.2BrH.H2O/c1-4-5-18-30-19-23-16-17-25(29(2)3)24(20-30)27(23)32-28(31)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;;;/h6-15,23-27H,4-5,16-20H2,1-3H3;2*1H;1H2/t23?,24?,25-,27-;;;/m1.../s1.
What are the key properties of [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide?
[(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide has a molecular weight of 614.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-yl] 2,2-diphenylacetate;hydrate;dihydrobromide is sourced from PubChem (CID 70407824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).