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

C24H38IN3O3 — CID 54728781

IUPACtriethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide
SMILESCCCCCCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC)c(O)c2ccccc21.[I-]
InChIInChI=1S/C24H37N3O3.HI/c1-5-9-10-13-17-26-20-15-12-11-14-19(20)22(28)21(24(26)30)23(29)25-16-18-27(6-2,7-3)8-4;/h11-12,14-15H,5-10,13,16-18H2,1-4H3,(H-,25,28,29,30);1H
InChIKeyYSKHHYOKPBDECT-UHFFFAOYSA-N
MW543.49 g/mol
LogP0.90
Rot. Bonds12

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

triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide (PubChem CID 54728781) has the molecular formula C24H38IN3O3 and a molecular weight of 543.49 g/mol. Its IUPAC name is triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide.

Molecular Properties

Compound Nametriethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide
PubChem CID54728781
Molecular FormulaC24H38IN3O3
Molecular Weight543.49 g/mol
Exact Mass543.20
IUPAC Nametriethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide
SMILESCCCCCCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC)c(O)c2ccccc21.[I-]
InChIInChI=1S/C24H37N3O3.HI/c1-5-9-10-13-17-26-20-15-12-11-14-19(20)22(28)21(24(26)30)23(29)25-16-18-27(6-2,7-3)8-4;/h11-12,14-15H,5-10,13,16-18H2,1-4H3,(H-,25,28,29,30);1H
InChIKeyYSKHHYOKPBDECT-UHFFFAOYSA-N
XLogP0.90
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide?
The IUPAC name of triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide (CID 54728781) is triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide.
What is the SMILES notation for triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide?
The canonical SMILES for triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide is CCCCCCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC)c(O)c2ccccc21.[I-].
What is the InChIKey of triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide?
The InChIKey is YSKHHYOKPBDECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3.HI/c1-5-9-10-13-17-26-20-15-12-11-14-19(20)22(28)21(24(26)30)23(29)25-16-18-27(6-2,7-3)8-4;/h11-12,14-15H,5-10,13,16-18H2,1-4H3,(H-,25,28,29,30);1H.
What are the key properties of triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide?
triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide has a molecular weight of 543.49 g/mol, XLogP of 0.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide is sourced from PubChem (CID 54728781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).