triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide

C21H32IN3O3 — CID 54728779

IUPACtriethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide
SMILESCCCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC)c(O)c2ccccc21.[I-]
InChIInChI=1S/C21H31N3O3.HI/c1-5-14-23-17-12-10-9-11-16(17)19(25)18(21(23)27)20(26)22-13-15-24(6-2,7-3)8-4;/h9-12H,5-8,13-15H2,1-4H3,(H-,22,25,26,27);1H
InChIKeySCVMKKFKQLBJCA-UHFFFAOYSA-N
MW501.41 g/mol
LogP-0.27
Rot. Bonds9

About triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide

triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide (PubChem CID 54728779) has the molecular formula C21H32IN3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide.

Molecular Properties

Compound Nametriethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide
PubChem CID54728779
Molecular FormulaC21H32IN3O3
Molecular Weight501.41 g/mol
Exact Mass501.15
IUPAC Nametriethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide
SMILESCCCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC)c(O)c2ccccc21.[I-]
InChIInChI=1S/C21H31N3O3.HI/c1-5-14-23-17-12-10-9-11-16(17)19(25)18(21(23)27)20(26)22-13-15-24(6-2,7-3)8-4;/h9-12H,5-8,13-15H2,1-4H3,(H-,22,25,26,27);1H
InChIKeySCVMKKFKQLBJCA-UHFFFAOYSA-N
XLogP-0.27
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide?
The IUPAC name of triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide (CID 54728779) is triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide.
What is the SMILES notation for triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide?
The canonical SMILES for triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide is CCCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC)c(O)c2ccccc21.[I-].
What is the InChIKey of triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide?
The InChIKey is SCVMKKFKQLBJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.HI/c1-5-14-23-17-12-10-9-11-16(17)19(25)18(21(23)27)20(26)22-13-15-24(6-2,7-3)8-4;/h9-12H,5-8,13-15H2,1-4H3,(H-,22,25,26,27);1H.
What are the key properties of triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide?
triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide has a molecular weight of 501.41 g/mol, XLogP of -0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]ethyl]azanium iodide is sourced from PubChem (CID 54728779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).