[2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

C30H33F3N3O4+ — CID 67269123

IUPAC[2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)cc[n+]1OC(=O)C(F)(F)F
InChIInChI=1S/C30H32F3N3O4/c1-2-25(37)16-10-5-11-17-26(35-29(39)34-21-22-12-6-3-7-13-22)27-20-24(23-14-8-4-9-15-23)18-19-36(27)40-28(38)30(31,32)33/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H-,34,35,39)/p+1/t26-/m0/s1
InChIKeyHCHWBNPTASVXBJ-SANMLTNESA-O
MW556.61 g/mol
LogP5.63
Rot. Bonds13

About [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

[2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67269123) has the molecular formula C30H33F3N3O4+ and a molecular weight of 556.61 g/mol. Its IUPAC name is [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID67269123
Molecular FormulaC30H33F3N3O4+
Molecular Weight556.61 g/mol
Exact Mass556.24
IUPAC Name[2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)cc[n+]1OC(=O)C(F)(F)F
InChIInChI=1S/C30H32F3N3O4/c1-2-25(37)16-10-5-11-17-26(35-29(39)34-21-22-12-6-3-7-13-22)27-20-24(23-14-8-4-9-15-23)18-19-36(27)40-28(38)30(31,32)33/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H-,34,35,39)/p+1/t26-/m0/s1
InChIKeyHCHWBNPTASVXBJ-SANMLTNESA-O
XLogP5.63
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 67269123) is [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)cc[n+]1OC(=O)C(F)(F)F.
What is the InChIKey of [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HCHWBNPTASVXBJ-SANMLTNESA-O. The full InChI is InChI=1S/C30H32F3N3O4/c1-2-25(37)16-10-5-11-17-26(35-29(39)34-21-22-12-6-3-7-13-22)27-20-24(23-14-8-4-9-15-23)18-19-36(27)40-28(38)30(31,32)33/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H-,34,35,39)/p+1/t26-/m0/s1.
What are the key properties of [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 556.61 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-(benzylcarbamoylamino)-7-oxononyl]-4-phenylpyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67269123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).