1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C31H39F6N3O6 — CID 87331342

IUPAC1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H37N3O2.2C2HF3O2/c1-3-24(31)12-8-5-9-13-25(29-27(32)22-15-18-30(2)19-16-22)26-20-23(14-17-28-26)21-10-6-4-7-11-21;2*3-2(4,5)1(6)7/h4,6-7,10-11,14,17,20,22,25H,3,5,8-9,12-13,15-16,18-19H2,1-2H3,(H,29,32);2*(H,6,7)/t25-;;/m0../s1
InChIKeyRLRUCEJDUWYADX-WLOLSGMKSA-N
MW663.66 g/mol
LogP1.78
Rot. Bonds11

About 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331342) has the molecular formula C31H39F6N3O6 and a molecular weight of 663.66 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331342
Molecular FormulaC31H39F6N3O6
Molecular Weight663.66 g/mol
Exact Mass663.27
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H37N3O2.2C2HF3O2/c1-3-24(31)12-8-5-9-13-25(29-27(32)22-15-18-30(2)19-16-22)26-20-23(14-17-28-26)21-10-6-4-7-11-21;2*3-2(4,5)1(6)7/h4,6-7,10-11,14,17,20,22,25H,3,5,8-9,12-13,15-16,18-19H2,1-2H3,(H,29,32);2*(H,6,7)/t25-;;/m0../s1
InChIKeyRLRUCEJDUWYADX-WLOLSGMKSA-N
XLogP1.78
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.66
LogP ≤ 51.78
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 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331342) is 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is RLRUCEJDUWYADX-WLOLSGMKSA-N. The full InChI is InChI=1S/C27H37N3O2.2C2HF3O2/c1-3-24(31)12-8-5-9-13-25(29-27(32)22-15-18-30(2)19-16-22)26-20-23(14-17-28-26)21-10-6-4-7-11-21;2*3-2(4,5)1(6)7/h4,6-7,10-11,14,17,20,22,25H,3,5,8-9,12-13,15-16,18-19H2,1-2H3,(H,29,32);2*(H,6,7)/t25-;;/m0../s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 663.66 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).