N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate

C26H30F3N3O4 — CID 87331255

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(C)=O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H29N3O2.C2HF3O2/c1-3-21(29)11-5-4-6-12-22(26-17(2)28)24-25-16-23(27-24)20-14-13-18-9-7-8-10-19(18)15-20;3-2(4,5)1(6)7/h7-10,13-16,22H,3-6,11-12H2,1-2H3,(H,25,27)(H,26,28);(H,6,7)/t22-;/m0./s1
InChIKeyHQAQYPKHSYLYRD-FTBISJDPSA-N
MW505.54 g/mol
LogP2.85
Rot. Bonds10

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 87331255) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
PubChem CID87331255
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(C)=O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H29N3O2.C2HF3O2/c1-3-21(29)11-5-4-6-12-22(26-17(2)28)24-25-16-23(27-24)20-14-13-18-9-7-8-10-19(18)15-20;3-2(4,5)1(6)7/h7-10,13-16,22H,3-6,11-12H2,1-2H3,(H,25,27)(H,26,28);(H,6,7)/t22-;/m0./s1
InChIKeyHQAQYPKHSYLYRD-FTBISJDPSA-N
XLogP2.85
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate
CID 67269011
2-{(1S)-1-[(Carboxycarbonyl)amino]-7-oxononyl}-5-(2-naphthyl)-1H-imidazol-1-ium trifluoroacetate
CID 86627966
2-{(1S)-1-[(Methoxycarbonyl)amino]-7-oxononyl}-5-(2-naphthyl)-1H-imidazol-1-ium trifluoroacetate
CID 86627967
2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate
CID 87331297
1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331314
(7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
CID 87331321
N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate
CID 87331330
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;2,2,2-trifluoroacetate
CID 87331367
2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate
CID 87331383
4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate
CID 87331390
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331395
1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331429

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate (CID 87331255) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(C)=O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The InChIKey is HQAQYPKHSYLYRD-FTBISJDPSA-N. The full InChI is InChI=1S/C24H29N3O2.C2HF3O2/c1-3-21(29)11-5-4-6-12-22(26-17(2)28)24-25-16-23(27-24)20-14-13-18-9-7-8-10-19(18)15-20;3-2(4,5)1(6)7/h7-10,13-16,22H,3-6,11-12H2,1-2H3,(H,25,27)(H,26,28);(H,6,7)/t22-;/m0./s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 505.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).