N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

C23H34F9N5O6 — CID 118747160

IUPACN,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCCC12CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N5.3C2HF3O2/c1-19(2)13-14-22-9-4-5-17(22)6-10-21(11-7-17)15-16-18-8-12-20(16)3;3*3-2(4,5)1(6)7/h8,12H,4-7,9-11,13-15H2,1-3H3;3*(H,6,7)
InChIKeyUUCAXSQZJKNRHC-UHFFFAOYSA-N
MW647.54 g/mol
LogP3.31
Rot. Bonds5

About N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747160) has the molecular formula C23H34F9N5O6 and a molecular weight of 647.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747160
Molecular FormulaC23H34F9N5O6
Molecular Weight647.54 g/mol
Exact Mass647.24
IUPAC NameN,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCCC12CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N5.3C2HF3O2/c1-19(2)13-14-22-9-4-5-17(22)6-10-21(11-7-17)15-16-18-8-12-20(16)3;3*3-2(4,5)1(6)7/h8,12H,4-7,9-11,13-15H2,1-3H3;3*(H,6,7)
InChIKeyUUCAXSQZJKNRHC-UHFFFAOYSA-N
XLogP3.31
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747160) is N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCCC12CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UUCAXSQZJKNRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5.3C2HF3O2/c1-19(2)13-14-22-9-4-5-17(22)6-10-21(11-7-17)15-16-18-8-12-20(16)3;3*3-2(4,5)1(6)7/h8,12H,4-7,9-11,13-15H2,1-3H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 647.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).