tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate

C29H36F3N3O5 — CID 67269011

IUPACtert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C1=NC(c2ccc3ccccc3c2)=C[NH+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H35N3O3.C2HF3O2/c1-19(31)11-7-6-8-14-23(29-26(32)33-27(2,3)4)25-28-24(18-30(25)5)22-16-15-20-12-9-10-13-21(20)17-22;3-2(4,5)1(6)7/h9-10,12-13,15-18,23H,6-8,11,14H2,1-5H3,(H,29,32);(H,6,7)/t23-;/m0./s1
InChIKeyCLPUDQFTCGIWLA-BQAIUKQQSA-N
MW563.62 g/mol
LogP3.80
Rot. Bonds9

About tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate

tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 67269011) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate
PubChem CID67269011
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Nametert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C1=NC(c2ccc3ccccc3c2)=C[NH+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H35N3O3.C2HF3O2/c1-19(31)11-7-6-8-14-23(29-26(32)33-27(2,3)4)25-28-24(18-30(25)5)22-16-15-20-12-9-10-13-21(20)17-22;3-2(4,5)1(6)7/h9-10,12-13,15-18,23H,6-8,11,14H2,1-5H3,(H,29,32);(H,6,7)/t23-;/m0./s1
InChIKeyCLPUDQFTCGIWLA-BQAIUKQQSA-N
XLogP3.80
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
CID 87331255
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
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
(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 87331458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate?
The IUPAC name of 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) is tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C1=NC(c2ccc3ccccc3c2)=C[NH+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate?
The InChIKey is CLPUDQFTCGIWLA-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H35N3O3.C2HF3O2/c1-19(31)11-7-6-8-14-23(29-26(32)33-27(2,3)4)25-28-24(18-30(25)5)22-16-15-20-12-9-10-13-21(20)17-22;3-2(4,5)1(6)7/h9-10,12-13,15-18,23H,6-8,11,14H2,1-5H3,(H,29,32);(H,6,7)/t23-;/m0./s1.
What are the key properties of tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate?
tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 563.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67269011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).