(7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)

C31H36F6N4O7 — CID 87332158

About (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)

(7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) (PubChem CID 87332158) has the molecular formula C31H36F6N4O7 and a molecular weight of 690.64 g/mol. Its IUPAC name is (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87332158
• Molecular Formula: C31H36F6N4O7
• Molecular Weight: 690.64 g/mol
• Exact Mass: 690.25
• IUPAC Name: (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)
• SMILES: C[NH+]1CCC(C(=O)N[C@@H](CCCCCC(=O)O)C2=NC=C(c3ccc4ccccc4c3)[NH2+]2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H34N4O3.2C2HF3O2/c1-31-15-13-20(14-16-31)27(34)30-23(9-3-2-4-10-25(32)33)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22;2*3-2(4,5)1(6)7/h5-8,11-12,17-18,20,23H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,32,33);2*(H,6,7)/t23-;;/m0../s1
• InChIKey: ZSKYZXIHVSFWKF-IFUPQEAVSA-N
• XLogP: 0.16
• TPSA: 180.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

The IUPAC name of (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) (CID 87332158) is (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) is C[NH+]1CCC(C(=O)N[C@@H](CCCCCC(=O)O)C2=NC=C(c3ccc4ccccc4c3)[NH2+]2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

The InChIKey is ZSKYZXIHVSFWKF-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H34N4O3.2C2HF3O2/c1-31-15-13-20(14-16-31)27(34)30-23(9-3-2-4-10-25(32)33)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22;2*3-2(4,5)1(6)7/h5-8,11-12,17-18,20,23H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,32,33);2*(H,6,7)/t23-;;/m0../s1.

What are the key properties of (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

(7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) has a molecular weight of 690.64 g/mol, XLogP of 0.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[(1-methylpiperidin-1-ium-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).