diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide

C22H30IN3O3 — CID 54728780

IUPACdiethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide
SMILESC=CCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC=C)c(O)c2ccccc21.[I-]
InChIInChI=1S/C22H29N3O3.HI/c1-5-14-24-18-12-10-9-11-17(18)20(26)19(22(24)28)21(27)23-13-16-25(7-3,8-4)15-6-2;/h5-6,9-12H,1-2,7-8,13-16H2,3-4H3,(H-,23,26,27,28);1H
InChIKeyIAIRUKOAFMKFCD-UHFFFAOYSA-N
MW511.40 g/mol
LogP-0.33
Rot. Bonds10

About diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide

diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide (PubChem CID 54728780) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide.

Molecular Properties

Compound Namediethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide
PubChem CID54728780
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC Namediethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide
SMILESC=CCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC=C)c(O)c2ccccc21.[I-]
InChIInChI=1S/C22H29N3O3.HI/c1-5-14-24-18-12-10-9-11-17(18)20(26)19(22(24)28)21(27)23-13-16-25(7-3,8-4)15-6-2;/h5-6,9-12H,1-2,7-8,13-16H2,3-4H3,(H-,23,26,27,28);1H
InChIKeyIAIRUKOAFMKFCD-UHFFFAOYSA-N
XLogP-0.33
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide?
The IUPAC name of diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide (CID 54728780) is diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide.
What is the SMILES notation for diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide?
The canonical SMILES for diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide is C=CCn1c(=O)c(C(=O)NCC[N+](CC)(CC)CC=C)c(O)c2ccccc21.[I-].
What is the InChIKey of diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide?
The InChIKey is IAIRUKOAFMKFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-5-14-24-18-12-10-9-11-17(18)20(26)19(22(24)28)21(27)23-13-16-25(7-3,8-4)15-6-2;/h5-6,9-12H,1-2,7-8,13-16H2,3-4H3,(H-,23,26,27,28);1H.
What are the key properties of diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide?
diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide has a molecular weight of 511.40 g/mol, XLogP of -0.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide is sourced from PubChem (CID 54728780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).