N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)

C29H33F6N5O6S — CID 87331246

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NC(=O)CC1=[N+]2CCCN=C2SC1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H31N5O2S.2C2HF3O2/c1-18(31)9-4-2-7-12-21(24-27-16-22(29-24)19-10-5-3-6-11-19)28-23(32)15-20-17-33-25-26-13-8-14-30(20)25;2*3-2(4,5)1(6)7/h3,5-6,10-11,16,21H,2,4,7-9,12-15,17H2,1H3,(H-,27,28,29,32);2*(H,6,7)/t21-;;/m0../s1
InChIKeyFXOQTNYERDILGI-FGJQBABTSA-N
MW693.67 g/mol
LogP0.93
Rot. Bonds11

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331246) has the molecular formula C29H33F6N5O6S and a molecular weight of 693.67 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331246
Molecular FormulaC29H33F6N5O6S
Molecular Weight693.67 g/mol
Exact Mass693.21
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NC(=O)CC1=[N+]2CCCN=C2SC1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H31N5O2S.2C2HF3O2/c1-18(31)9-4-2-7-12-21(24-27-16-22(29-24)19-10-5-3-6-11-19)28-23(32)15-20-17-33-25-26-13-8-14-30(20)25;2*3-2(4,5)1(6)7/h3,5-6,10-11,16,21H,2,4,7-9,12-15,17H2,1H3,(H-,27,28,29,32);2*(H,6,7)/t21-;;/m0../s1
InChIKeyFXOQTNYERDILGI-FGJQBABTSA-N
XLogP0.93
TPSA170.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.67
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

2-[(1S)-1-({[[2-(Dimethylammonio)ethyl](methyl)amino]-sulfonyl}amino)-7-oxooctyl]-5-phenyl-1H-imidazol-1-ium bis(trifluoroacetate)
CID 86627953
2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate
CID 87331253
3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;2,2,2-trifluoroacetate
CID 87331318
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 87331355
1-methyl-3-({[(1S)-7-oxo-1-(5-phenyl-1h-imidazol-1-ium-2-yl)octyl]amino}carbonyl)piperidinium bis(trifluoroacetate)
CID 87331381
N-[(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331471
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;2,2,2-trifluoroacetate
CID 87331539
1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331668
1-methyl-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331805
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331829
1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331862
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-2-carboxamide;2,2,2-trifluoroacetate
CID 87331873

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate) (CID 87331246) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)CC1=[N+]2CCCN=C2SC1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is FXOQTNYERDILGI-FGJQBABTSA-N. The full InChI is InChI=1S/C25H31N5O2S.2C2HF3O2/c1-18(31)9-4-2-7-12-21(24-27-16-22(29-24)19-10-5-3-6-11-19)28-23(32)15-20-17-33-25-26-13-8-14-30(20)25;2*3-2(4,5)1(6)7/h3,5-6,10-11,16,21H,2,4,7-9,12-15,17H2,1H3,(H-,27,28,29,32);2*(H,6,7)/t21-;;/m0../s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate)?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 693.67 g/mol, XLogP of 0.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).