2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate

C27H26CrF3N4O5 — CID 139043587

IUPAC2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate
SMILESCCCCN(c1ccc2cccc([O-])c2n1)c1ccc2cccc([O-])c2n1.CN(C)C=O.O=C([O-])C(F)(F)F.[Cr+3]
InChIInChI=1S/C22H21N3O2.C3H7NO.C2HF3O2.Cr/c1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;1-4(2)3-5;3-2(4,5)1(6)7;/h4-13,26-27H,2-3,14H2,1H3;3H,1-2H3;(H,6,7);/q;;;+3/p-3
InChIKeyKKMJLIVOKKTXPF-UHFFFAOYSA-K
MW595.52 g/mol
LogP2.87
Rot. Bonds6

About 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate

2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate (PubChem CID 139043587) has the molecular formula C27H26CrF3N4O5 and a molecular weight of 595.52 g/mol. Its IUPAC name is 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate
PubChem CID139043587
Molecular FormulaC27H26CrF3N4O5
Molecular Weight595.52 g/mol
Exact Mass595.13
IUPAC Name2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate
SMILESCCCCN(c1ccc2cccc([O-])c2n1)c1ccc2cccc([O-])c2n1.CN(C)C=O.O=C([O-])C(F)(F)F.[Cr+3]
InChIInChI=1S/C22H21N3O2.C3H7NO.C2HF3O2.Cr/c1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;1-4(2)3-5;3-2(4,5)1(6)7;/h4-13,26-27H,2-3,14H2,1H3;3H,1-2H3;(H,6,7);/q;;;+3/p-3
InChIKeyKKMJLIVOKKTXPF-UHFFFAOYSA-K
XLogP2.87
TPSA135.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate (CID 139043587) is 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate is CCCCN(c1ccc2cccc([O-])c2n1)c1ccc2cccc([O-])c2n1.CN(C)C=O.O=C([O-])C(F)(F)F.[Cr+3].
What is the InChIKey of 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate?
The InChIKey is KKMJLIVOKKTXPF-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H21N3O2.C3H7NO.C2HF3O2.Cr/c1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;1-4(2)3-5;3-2(4,5)1(6)7;/h4-13,26-27H,2-3,14H2,1H3;3H,1-2H3;(H,6,7);/q;;;+3/p-3.
What are the key properties of 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate?
2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate has a molecular weight of 595.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 139043587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).