N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

C28H22F3N4O3+ — CID 161215279

IUPACN-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC1(c2ccccc2)CC1)c1[nH]c(-c2cccc3ccc[nH+]c23)[n+]2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H20N4O.C2HF3O2/c31-25(29-26(14-15-26)19-10-2-1-3-11-19)23-21-13-4-5-17-30(21)24(28-23)20-12-6-8-18-9-7-16-27-22(18)20;3-2(4,5)1(6)7/h1-13,16-17H,14-15H2,(H,29,31);(H,6,7)/p+1
InChIKeyPJGPSMGPKZCQDR-UHFFFAOYSA-O
MW519.50 g/mol
LogP3.11
Rot. Bonds4

About N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (PubChem CID 161215279) has the molecular formula C28H22F3N4O3+ and a molecular weight of 519.50 g/mol. Its IUPAC name is N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
PubChem CID161215279
Molecular FormulaC28H22F3N4O3+
Molecular Weight519.50 g/mol
Exact Mass519.16
IUPAC NameN-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC1(c2ccccc2)CC1)c1[nH]c(-c2cccc3ccc[nH+]c23)[n+]2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H20N4O.C2HF3O2/c31-25(29-26(14-15-26)19-10-2-1-3-11-19)23-21-13-4-5-17-30(21)24(28-23)20-12-6-8-18-9-7-16-27-22(18)20;3-2(4,5)1(6)7/h1-13,16-17H,14-15H2,(H,29,31);(H,6,7)/p+1
InChIKeyPJGPSMGPKZCQDR-UHFFFAOYSA-O
XLogP3.11
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (CID 161215279) is N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is O=C(NC1(c2ccccc2)CC1)c1[nH]c(-c2cccc3ccc[nH+]c23)[n+]2ccccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is PJGPSMGPKZCQDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N4O.C2HF3O2/c31-25(29-26(14-15-26)19-10-2-1-3-11-19)23-21-13-4-5-17-30(21)24(28-23)20-12-6-8-18-9-7-16-27-22(18)20;3-2(4,5)1(6)7/h1-13,16-17H,14-15H2,(H,29,31);(H,6,7)/p+1.
What are the key properties of N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 519.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylcyclopropyl)-3-quinolin-1-ium-8-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 161215279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).