acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate

C13H27CuF3N3O3S — CID 11327764

IUPACacetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate
SMILESCC#N.CC(C)(C)NCCNC(C)(C)C.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/C10H24N2.C2H3N.CHF3O3S.Cu/c1-9(2,3)11-7-8-12-10(4,5)6;1-2-3;2-1(3,4)8(5,6)7;/h11-12H,7-8H2,1-6H3;1H3;(H,5,6,7);/q;;;+1/p-1
InChIKeyLYSQLNMXCIXCAR-UHFFFAOYSA-M
MW425.98 g/mol
LogP2.34
Rot. Bonds3

About acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate

acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate (PubChem CID 11327764) has the molecular formula C13H27CuF3N3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate.

Molecular Properties

Compound Nameacetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate
PubChem CID11327764
Molecular FormulaC13H27CuF3N3O3S
Molecular Weight425.98 g/mol
Exact Mass425.10
IUPAC Nameacetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate
SMILESCC#N.CC(C)(C)NCCNC(C)(C)C.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/C10H24N2.C2H3N.CHF3O3S.Cu/c1-9(2,3)11-7-8-12-10(4,5)6;1-2-3;2-1(3,4)8(5,6)7;/h11-12H,7-8H2,1-6H3;1H3;(H,5,6,7);/q;;;+1/p-1
InChIKeyLYSQLNMXCIXCAR-UHFFFAOYSA-M
XLogP2.34
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate?
The IUPAC name of acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate (CID 11327764) is acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate.
What is the SMILES notation for acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate?
The canonical SMILES for acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate is CC#N.CC(C)(C)NCCNC(C)(C)C.O=S(=O)([O-])C(F)(F)F.[Cu+].
What is the InChIKey of acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate?
The InChIKey is LYSQLNMXCIXCAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24N2.C2H3N.CHF3O3S.Cu/c1-9(2,3)11-7-8-12-10(4,5)6;1-2-3;2-1(3,4)8(5,6)7;/h11-12H,7-8H2,1-6H3;1H3;(H,5,6,7);/q;;;+1/p-1.
What are the key properties of acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate?
acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate has a molecular weight of 425.98 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);N,N'-ditert-butylethane-1,2-diamine;trifluoromethanesulfonate is sourced from PubChem (CID 11327764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).