azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)

C14H36F6N6O8OsS2 — CID 11967173

IUPACazane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCOC(=O)CC[C@@H]1C=C[C@@H](N(C)C)CC1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C12H21NO2.2CHF3O3S.5H3N.Os/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3;2*2-1(3,4)8(5,6)7;;;;;;/h4,7,10-11H,5-6,8-9H2,1-3H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2/t10-,11-;;;;;;;;/m1......../s1
InChIKeyKXLFJDNCACJGRN-VSUAEIIISA-L
MW784.83 g/mol
LogP2.75
Rot. Bonds4

About azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)

azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate) (PubChem CID 11967173) has the molecular formula C14H36F6N6O8OsS2 and a molecular weight of 784.83 g/mol. Its IUPAC name is azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameazane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)
PubChem CID11967173
Molecular FormulaC14H36F6N6O8OsS2
Molecular Weight784.83 g/mol
Exact Mass786.16
IUPAC Nameazane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCOC(=O)CC[C@@H]1C=C[C@@H](N(C)C)CC1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C12H21NO2.2CHF3O3S.5H3N.Os/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3;2*2-1(3,4)8(5,6)7;;;;;;/h4,7,10-11H,5-6,8-9H2,1-3H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2/t10-,11-;;;;;;;;/m1......../s1
InChIKeyKXLFJDNCACJGRN-VSUAEIIISA-L
XLogP2.75
TPSA318.94 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.83
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate) (CID 11967173) is azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate) is COC(=O)CC[C@@H]1C=C[C@@H](N(C)C)CC1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2].
What is the InChIKey of azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)?
The InChIKey is KXLFJDNCACJGRN-VSUAEIIISA-L. The full InChI is InChI=1S/C12H21NO2.2CHF3O3S.5H3N.Os/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3;2*2-1(3,4)8(5,6)7;;;;;;/h4,7,10-11H,5-6,8-9H2,1-3H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2/t10-,11-;;;;;;;;/m1......../s1.
What are the key properties of azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate)?
azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 784.83 g/mol, XLogP of 2.75, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate;osmium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11967173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).