N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate

C29H30F3N3O5S — CID 87332125

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H29N3O3S.C2HF3O2/c1-20(31)10-4-2-7-15-25(27-28-19-26(29-27)22-12-5-3-6-13-22)30-34(32,33)24-17-16-21-11-8-9-14-23(21)18-24;3-2(4,5)1(6)7/h3,5-6,8-9,11-14,16-19,25,30H,2,4,7,10,15H2,1H3,(H,28,29);(H,6,7)/t25-;/m0./s1
InChIKeyDHYFKKQZOZVYTA-UQIIZPHYSA-N
MW589.64 g/mol
LogP3.30
Rot. Bonds11

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate (PubChem CID 87332125) has the molecular formula C29H30F3N3O5S and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate
PubChem CID87332125
Molecular FormulaC29H30F3N3O5S
Molecular Weight589.64 g/mol
Exact Mass589.19
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H29N3O3S.C2HF3O2/c1-20(31)10-4-2-7-15-25(27-28-19-26(29-27)22-12-5-3-6-13-22)30-34(32,33)24-17-16-21-11-8-9-14-23(21)18-24;3-2(4,5)1(6)7/h3,5-6,8-9,11-14,16-19,25,30H,2,4,7,10,15H2,1H3,(H,28,29);(H,6,7)/t25-;/m0./s1
InChIKeyDHYFKKQZOZVYTA-UQIIZPHYSA-N
XLogP3.30
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate (CID 87332125) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C1=NC=C(c2ccccc2)[NH2+]1.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]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate?
The InChIKey is DHYFKKQZOZVYTA-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H29N3O3S.C2HF3O2/c1-20(31)10-4-2-7-15-25(27-28-19-26(29-27)22-12-5-3-6-13-22)30-34(32,33)24-17-16-21-11-8-9-14-23(21)18-24;3-2(4,5)1(6)7/h3,5-6,8-9,11-14,16-19,25,30H,2,4,7,10,15H2,1H3,(H,28,29);(H,6,7)/t25-;/m0./s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate has a molecular weight of 589.64 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87332125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).