3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

C20H26F3N4O5+ — CID 160951221

IUPAC3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCC1CCCCO1)c1[nH]c([NH+]2CCOCC2)[n+]2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24N4O3.C2HF3O2/c23-17(19-13-14-5-2-4-10-25-14)16-15-6-1-3-7-22(15)18(20-16)21-8-11-24-12-9-21;3-2(4,5)1(6)7/h1,3,6-7,14H,2,4-5,8-13H2,(H,19,23);(H,6,7)/p+1
InChIKeyNBQKNVZIOLUEHB-UHFFFAOYSA-O
MW459.45 g/mol
LogP-1.10
Rot. Bonds4

About 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (PubChem CID 160951221) has the molecular formula C20H26F3N4O5+ and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
PubChem CID160951221
Molecular FormulaC20H26F3N4O5+
Molecular Weight459.45 g/mol
Exact Mass459.18
IUPAC Name3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCC1CCCCO1)c1[nH]c([NH+]2CCOCC2)[n+]2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24N4O3.C2HF3O2/c23-17(19-13-14-5-2-4-10-25-14)16-15-6-1-3-7-22(15)18(20-16)21-8-11-24-12-9-21;3-2(4,5)1(6)7/h1,3,6-7,14H,2,4-5,8-13H2,(H,19,23);(H,6,7)/p+1
InChIKeyNBQKNVZIOLUEHB-UHFFFAOYSA-O
XLogP-1.10
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (CID 160951221) is 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is O=C(NCC1CCCCO1)c1[nH]c([NH+]2CCOCC2)[n+]2ccccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is NBQKNVZIOLUEHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O3.C2HF3O2/c23-17(19-13-14-5-2-4-10-25-14)16-15-6-1-3-7-22(15)18(20-16)21-8-11-24-12-9-21;3-2(4,5)1(6)7/h1,3,6-7,14H,2,4-5,8-13H2,(H,19,23);(H,6,7)/p+1.
What are the key properties of 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 459.45 g/mol, XLogP of -1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ium-4-yl-N-(oxan-2-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 160951221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).