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

C26H33F3N4O5S — CID 87331383

IUPAC2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NS(=O)(=O)N(C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H32N4O3S.C2HF3O2/c1-4-21(29)12-6-5-7-13-22(27-32(30,31)28(2)3)24-25-17-23(26-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22,27H,4-7,12-13H2,1-3H3,(H,25,26);(H,6,7)/t22-;/m0./s1
InChIKeyMVLIGSXHDCSBOT-FTBISJDPSA-N
MW570.63 g/mol
LogP2.11
Rot. Bonds12

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

2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 87331383) has the molecular formula C26H33F3N4O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID87331383
Molecular FormulaC26H33F3N4O5S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Name2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NS(=O)(=O)N(C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H32N4O3S.C2HF3O2/c1-4-21(29)12-6-5-7-13-22(27-32(30,31)28(2)3)24-25-17-23(26-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22,27H,4-7,12-13H2,1-3H3,(H,25,26);(H,6,7)/t22-;/m0./s1
InChIKeyMVLIGSXHDCSBOT-FTBISJDPSA-N
XLogP2.11
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;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

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-({[[2-(Dimethylammonio)ethyl](methyl)amino]-sulfonyl}amino)-7-oxooctyl]-5-phenyl-1H-imidazol-1-ium bis(trifluoroacetate)
CID 86627953
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
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 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate (CID 87331383) is 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NS(=O)(=O)N(C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is MVLIGSXHDCSBOT-FTBISJDPSA-N. The full InChI is InChI=1S/C24H32N4O3S.C2HF3O2/c1-4-21(29)12-6-5-7-13-22(27-32(30,31)28(2)3)24-25-17-23(26-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22,27H,4-7,12-13H2,1-3H3,(H,25,26);(H,6,7)/t22-;/m0./s1.
What are the key properties of 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 570.63 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).