6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O7 — CID 87662977

IUPAC6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(C(=O)O)c(=O)c2cc(CCCNCCN)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3.2C2HF3O2/c1-2-20-11-14(17(22)23)16(21)13-10-12(5-6-15(13)20)4-3-8-19-9-7-18;2*3-2(4,5)1(6)7/h5-6,10-11,19H,2-4,7-9,18H2,1H3,(H,22,23);2*(H,6,7)
InChIKeyMHQKJWLSAWCAIZ-UHFFFAOYSA-N
MW545.43 g/mol
LogP2.47
Rot. Bonds8

About 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87662977) has the molecular formula C21H25F6N3O7 and a molecular weight of 545.43 g/mol. Its IUPAC name is 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87662977
Molecular FormulaC21H25F6N3O7
Molecular Weight545.43 g/mol
Exact Mass545.16
IUPAC Name6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(C(=O)O)c(=O)c2cc(CCCNCCN)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3.2C2HF3O2/c1-2-20-11-14(17(22)23)16(21)13-10-12(5-6-15(13)20)4-3-8-19-9-7-18;2*3-2(4,5)1(6)7/h5-6,10-11,19H,2-4,7-9,18H2,1H3,(H,22,23);2*(H,6,7)
InChIKeyMHQKJWLSAWCAIZ-UHFFFAOYSA-N
XLogP2.47
TPSA171.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 87662977) is 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CCn1cc(C(=O)O)c(=O)c2cc(CCCNCCN)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MHQKJWLSAWCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.2C2HF3O2/c1-2-20-11-14(17(22)23)16(21)13-10-12(5-6-15(13)20)4-3-8-19-9-7-18;2*3-2(4,5)1(6)7/h5-6,10-11,19H,2-4,7-9,18H2,1H3,(H,22,23);2*(H,6,7).
What are the key properties of 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.43 g/mol, XLogP of 2.47, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87662977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).