N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C30H34F7N5O6 — CID 87331401

IUPACN-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)c1[nH]c(-c2cc3ccccc3nc2F)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H32FN5O2.2C2HF3O2/c1-3-19(33)10-5-4-6-12-22(31-26(34)18-15-32(2)16-18)25-28-14-23(30-25)20-13-17-9-7-8-11-21(17)29-24(20)27;2*3-2(4,5)1(6)7/h7-9,11,13-14,18,22H,3-6,10,12,15-16H2,1-2H3,(H,28,30)(H,31,34);2*(H,6,7)/t22-;;/m0../s1
InChIKeyZUSVMVSSEACGDM-IKXQUJFKSA-N
MW693.62 g/mol
LogP1.01
Rot. Bonds11

About N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331401) has the molecular formula C30H34F7N5O6 and a molecular weight of 693.62 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331401
Molecular FormulaC30H34F7N5O6
Molecular Weight693.62 g/mol
Exact Mass693.24
IUPAC NameN-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)c1[nH]c(-c2cc3ccccc3nc2F)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H32FN5O2.2C2HF3O2/c1-3-19(33)10-5-4-6-12-22(31-26(34)18-15-32(2)16-18)25-28-14-23(30-25)20-13-17-9-7-8-11-21(17)29-24(20)27;2*3-2(4,5)1(6)7/h7-9,11,13-14,18,22H,3-6,10,12,15-16H2,1-2H3,(H,28,30)(H,31,34);2*(H,6,7)/t22-;;/m0../s1
InChIKeyZUSVMVSSEACGDM-IKXQUJFKSA-N
XLogP1.01
TPSA173.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.62
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331401) is N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)c1[nH]c(-c2cc3ccccc3nc2F)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is ZUSVMVSSEACGDM-IKXQUJFKSA-N. The full InChI is InChI=1S/C26H32FN5O2.2C2HF3O2/c1-3-19(33)10-5-4-6-12-22(31-26(34)18-15-32(2)16-18)25-28-14-23(30-25)20-13-17-9-7-8-11-21(17)29-24(20)27;2*3-2(4,5)1(6)7/h7-9,11,13-14,18,22H,3-6,10,12,15-16H2,1-2H3,(H,28,30)(H,31,34);2*(H,6,7)/t22-;;/m0../s1.
What are the key properties of N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 693.62 g/mol, XLogP of 1.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-fluoroquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-oxononyl]-1-methylazetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).