(7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate

C10H24Cl2N2O2 — CID 139154977

IUPAC(7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate
SMILESC1CC[C@H]2[NH2+]CCOCC[NH2+][C@@H]2C1.O.[Cl-].[Cl-]
InChIInChI=1S/C10H20N2O.2ClH.H2O/c1-2-4-10-9(3-1)11-5-7-13-8-6-12-10;;;/h9-12H,1-8H2;2*1H;1H2/t9-,10-;;;/m1.../s1
InChIKeyWNYFMTYLPGCSBM-JOXSFUCDSA-N
MW275.22 g/mol
LogP-8.36
Rot. Bonds

About (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate

(7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate (PubChem CID 139154977) has the molecular formula C10H24Cl2N2O2 and a molecular weight of 275.22 g/mol. Its IUPAC name is (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate.

Molecular Properties

Compound Name(7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate
PubChem CID139154977
Molecular FormulaC10H24Cl2N2O2
Molecular Weight275.22 g/mol
Exact Mass274.12
IUPAC Name(7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate
SMILESC1CC[C@H]2[NH2+]CCOCC[NH2+][C@@H]2C1.O.[Cl-].[Cl-]
InChIInChI=1S/C10H20N2O.2ClH.H2O/c1-2-4-10-9(3-1)11-5-7-13-8-6-12-10;;;/h9-12H,1-8H2;2*1H;1H2/t9-,10-;;;/m1.../s1
InChIKeyWNYFMTYLPGCSBM-JOXSFUCDSA-N
XLogP-8.36
TPSA73.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 5-8.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate?
The IUPAC name of (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate (CID 139154977) is (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate.
What is the SMILES notation for (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate?
The canonical SMILES for (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate is C1CC[C@H]2[NH2+]CCOCC[NH2+][C@@H]2C1.O.[Cl-].[Cl-].
What is the InChIKey of (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate?
The InChIKey is WNYFMTYLPGCSBM-JOXSFUCDSA-N. The full InChI is InChI=1S/C10H20N2O.2ClH.H2O/c1-2-4-10-9(3-1)11-5-7-13-8-6-12-10;;;/h9-12H,1-8H2;2*1H;1H2/t9-,10-;;;/m1.../s1.
What are the key properties of (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate?
(7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate has a molecular weight of 275.22 g/mol, XLogP of -8.36, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,11aR)-1,2,3,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[e][1,4,7]oxadiazonine-1,7-diium;dichloride;hydrate is sourced from PubChem (CID 139154977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).