dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)

C30H39F6N5O7S — CID 87331924

IUPACdimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)N(C)CC[NH+](C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H37N5O3S.2C2HF3O2/c1-20(32)10-6-5-7-13-24(29-35(33,34)31(4)17-16-30(2)3)26-27-19-25(28-26)23-15-14-21-11-8-9-12-22(21)18-23;2*3-2(4,5)1(6)7/h8-9,11-12,14-15,18-19,24,29H,5-7,10,13,16-17H2,1-4H3,(H,27,28);2*(H,6,7)/t24-;;/m0../s1
InChIKeyNIDZYCCNLHYLKN-ASMAMLKCSA-N
MW727.73 g/mol
LogP-0.47
Rot. Bonds14

About dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)

dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 87331924) has the molecular formula C30H39F6N5O7S and a molecular weight of 727.73 g/mol. Its IUPAC name is dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namedimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID87331924
Molecular FormulaC30H39F6N5O7S
Molecular Weight727.73 g/mol
Exact Mass727.25
IUPAC Namedimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)N(C)CC[NH+](C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H37N5O3S.2C2HF3O2/c1-20(32)10-6-5-7-13-24(29-35(33,34)31(4)17-16-30(2)3)26-27-19-25(28-26)23-15-14-21-11-8-9-12-22(21)18-23;2*3-2(4,5)1(6)7/h8-9,11-12,14-15,18-19,24,29H,5-7,10,13,16-17H2,1-4H3,(H,27,28);2*(H,6,7)/t24-;;/m0../s1
InChIKeyNIDZYCCNLHYLKN-ASMAMLKCSA-N
XLogP-0.47
TPSA180.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.73
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) (CID 87331924) is dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NS(=O)(=O)N(C)CC[NH+](C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is NIDZYCCNLHYLKN-ASMAMLKCSA-N. The full InChI is InChI=1S/C26H37N5O3S.2C2HF3O2/c1-20(32)10-6-5-7-13-24(29-35(33,34)31(4)17-16-30(2)3)26-27-19-25(28-26)23-15-14-21-11-8-9-12-22(21)18-23;2*3-2(4,5)1(6)7/h8-9,11-12,14-15,18-19,24,29H,5-7,10,13,16-17H2,1-4H3,(H,27,28);2*(H,6,7)/t24-;;/m0../s1.
What are the key properties of dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)?
dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 727.73 g/mol, XLogP of -0.47, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).