N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O6S — CID 155823550

IUPACN,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.2C2HF3O2/c1-16(2)12-8-14(9-12)4-6-18(7-5-14)21(19,20)13-10-17(3)11-15-13;2*3-2(4,5)1(6)7/h10-12H,4-9H2,1-3H3;2*(H,6,7)
InChIKeyHZENVRWAWHJRRX-UHFFFAOYSA-N
MW540.48 g/mol
LogP2.18
Rot. Bonds3

About N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823550) has the molecular formula C18H26F6N4O6S and a molecular weight of 540.48 g/mol. Its IUPAC name is N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823550
Molecular FormulaC18H26F6N4O6S
Molecular Weight540.48 g/mol
Exact Mass540.15
IUPAC NameN,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.2C2HF3O2/c1-16(2)12-8-14(9-12)4-6-18(7-5-14)21(19,20)13-10-17(3)11-15-13;2*3-2(4,5)1(6)7/h10-12H,4-9H2,1-3H3;2*(H,6,7)
InChIKeyHZENVRWAWHJRRX-UHFFFAOYSA-N
XLogP2.18
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155823550) is N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)C1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HZENVRWAWHJRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.2C2HF3O2/c1-16(2)12-8-14(9-12)4-6-18(7-5-14)21(19,20)13-10-17(3)11-15-13;2*3-2(4,5)1(6)7/h10-12H,4-9H2,1-3H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).