3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate

C28H37F3N4O6 — CID 67268439

IUPAC3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H36N4O4.C2HF3O2/c1-3-21(31)10-5-4-6-11-22(29-25(32)18-12-14-30(2)15-13-18)24-27-17-23(28-24)19-8-7-9-20(16-19)26(33)34;3-2(4,5)1(6)7/h7-9,16-18,22H,3-6,10-15H2,1-2H3,(H,27,28)(H,29,32)(H,33,34);(H,6,7)/t22-;/m0./s1
InChIKeyUDBPOGKNZPNDQW-FTBISJDPSA-N
MW582.62 g/mol
LogP2.92
Rot. Bonds12

About 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate

3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 67268439) has the molecular formula C28H37F3N4O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
PubChem CID67268439
Molecular FormulaC28H37F3N4O6
Molecular Weight582.62 g/mol
Exact Mass582.27
IUPAC Name3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H36N4O4.C2HF3O2/c1-3-21(31)10-5-4-6-11-22(29-25(32)18-12-14-30(2)15-13-18)24-27-17-23(28-24)19-8-7-9-20(16-19)26(33)34;3-2(4,5)1(6)7/h7-9,16-18,22H,3-6,10-15H2,1-2H3,(H,27,28)(H,29,32)(H,33,34);(H,6,7)/t22-;/m0./s1
InChIKeyUDBPOGKNZPNDQW-FTBISJDPSA-N
XLogP2.92
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 52.92
H-Bond Donors ≤ 53
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 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate (CID 67268439) is 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The InChIKey is UDBPOGKNZPNDQW-FTBISJDPSA-N. The full InChI is InChI=1S/C26H36N4O4.C2HF3O2/c1-3-21(31)10-5-4-6-11-22(29-25(32)18-12-14-30(2)15-13-18)24-27-17-23(28-24)19-8-7-9-20(16-19)26(33)34;3-2(4,5)1(6)7/h7-9,16-18,22H,3-6,10-15H2,1-2H3,(H,27,28)(H,29,32)(H,33,34);(H,6,7)/t22-;/m0./s1.
What are the key properties of 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 582.62 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[(1-methylpiperidine-4-carbonyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).