2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide

C15H24IN3O3 — CID 54720053

IUPAC2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2.[I-]
InChIInChI=1S/C15H23N3O3.HI/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21;/h4-9H2,1-3H3,(H2-,16,17,19,20,21);1H
InChIKeyJGIIFUVIEASKPA-UHFFFAOYSA-N
MW421.28 g/mol
LogP-2.60
Rot. Bonds4

About 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide

2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide (PubChem CID 54720053) has the molecular formula C15H24IN3O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide
PubChem CID54720053
Molecular FormulaC15H24IN3O3
Molecular Weight421.28 g/mol
Exact Mass421.09
IUPAC Name2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2.[I-]
InChIInChI=1S/C15H23N3O3.HI/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21;/h4-9H2,1-3H3,(H2-,16,17,19,20,21);1H
InChIKeyJGIIFUVIEASKPA-UHFFFAOYSA-N
XLogP-2.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide (CID 54720053) is 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide is C[N+](C)(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2.[I-].
What is the InChIKey of 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide?
The InChIKey is JGIIFUVIEASKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.HI/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21;/h4-9H2,1-3H3,(H2-,16,17,19,20,21);1H.
What are the key properties of 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide?
2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide has a molecular weight of 421.28 g/mol, XLogP of -2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl-trimethylazanium iodide is sourced from PubChem (CID 54720053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).