2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C23H34F6N4O5 — CID 118746911

IUPAC2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCCC2(CCN(CC3CCCO3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.2C2HF3O2/c1-21-12-8-20-18(21)15-23-9-3-5-19(16-23)6-10-22(11-7-19)14-17-4-2-13-24-17;2*3-2(4,5)1(6)7/h8,12,17H,2-7,9-11,13-16H2,1H3;2*(H,6,7)
InChIKeyOGCBYPVPDLLSBG-UHFFFAOYSA-N
MW560.54 g/mol
LogP3.54
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746911) has the molecular formula C23H34F6N4O5 and a molecular weight of 560.54 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746911
Molecular FormulaC23H34F6N4O5
Molecular Weight560.54 g/mol
Exact Mass560.24
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCCC2(CCN(CC3CCCO3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.2C2HF3O2/c1-21-12-8-20-18(21)15-23-9-3-5-19(16-23)6-10-22(11-7-19)14-17-4-2-13-24-17;2*3-2(4,5)1(6)7/h8,12,17H,2-7,9-11,13-16H2,1H3;2*(H,6,7)
InChIKeyOGCBYPVPDLLSBG-UHFFFAOYSA-N
XLogP3.54
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746911) is 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCCC2(CCN(CC3CCCO3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OGCBYPVPDLLSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.2C2HF3O2/c1-21-12-8-20-18(21)15-23-9-3-5-19(16-23)6-10-22(11-7-19)14-17-4-2-13-24-17;2*3-2(4,5)1(6)7/h8,12,17H,2-7,9-11,13-16H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.54 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).