bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride

C51H63BrCl12N4 — CID 158227102

About bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride

bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride (PubChem CID 158227102) has the molecular formula C51H63BrCl12N4 and a molecular weight of 1237.43 g/mol. Its IUPAC name is bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride.

Molecular Properties

• Compound Name: bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride
• PubChem CID: 158227102
• Molecular Formula: C51H63BrCl12N4
• Molecular Weight: 1237.43 g/mol
• Exact Mass: 1230.05
• IUPAC Name: bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride
• SMILES: CC(C)N1CC2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.CCBr.CCN1CC2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.Cl.Cl.Cl.Cl.Clc1ccc([C@]23CNCC2C3)cc1Cl.Clc1ccc([C@]23CNCC2C3)cc1Cl
• InChI: InChI=1S/C14H17Cl2N.C13H15Cl2N.2C11H11Cl2N.C2H5Br.4ClH/c1-9(2)17-7-11-6-14(11,8-17)10-3-4-12(15)13(16)5-10;1-2-16-7-10-6-13(10,8-16)9-3-4-11(14)12(15)5-9;2*12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;1-2-3;;;;/h3-5,9,11H,6-8H2,1-2H3;3-5,10H,2,6-8H2,1H3;2*1-3,8,14H,4-6H2;2H2,1H3;4*1H/t11?,14-;10?,13-;2*8?,11-;;;;;/m0000...../s1
• InChIKey: DTKXDGVSSOWSEP-KFBBRDNNSA-N
• XLogP: 16.36
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.43
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride?

The IUPAC name of bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride (CID 158227102) is bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride.

What is the SMILES notation for bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride?

The canonical SMILES for bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride is CC(C)N1CC2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.CCBr.CCN1CC2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.Cl.Cl.Cl.Cl.Clc1ccc([C@]23CNCC2C3)cc1Cl.Clc1ccc([C@]23CNCC2C3)cc1Cl.

What is the InChIKey of bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride?

The InChIKey is DTKXDGVSSOWSEP-KFBBRDNNSA-N. The full InChI is InChI=1S/C14H17Cl2N.C13H15Cl2N.2C11H11Cl2N.C2H5Br.4ClH/c1-9(2)17-7-11-6-14(11,8-17)10-3-4-12(15)13(16)5-10;1-2-16-7-10-6-13(10,8-16)9-3-4-11(14)12(15)5-9;2*12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;1-2-3;;;;/h3-5,9,11H,6-8H2,1-2H3;3-5,10H,2,6-8H2,1H3;2*1-3,8,14H,4-6H2;2H2,1H3;4*1H/t11?,14-;10?,13-;2*8?,11-;;;;;/m0000...../s1.

What are the key properties of bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride?

bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride has a molecular weight of 1237.43 g/mol, XLogP of 16.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride is sourced from PubChem (CID 158227102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).