N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide

C24H29IN2O — CID 24761551

IUPACN,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide
SMILESCCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1.[I-]
InChIInChI=1S/C24H29N2O.HI/c1-5-25(6-2)21-13-8-19(9-14-21)10-15-22-16-11-20-12-17-23(27-4)18-24(20)26(22)7-3;/h8-18H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyFNMPWPPTZLILBH-UHFFFAOYSA-M
MW488.41 g/mol
LogP2.18
Rot. Bonds7

About N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide

N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide (PubChem CID 24761551) has the molecular formula C24H29IN2O and a molecular weight of 488.41 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide
PubChem CID24761551
Molecular FormulaC24H29IN2O
Molecular Weight488.41 g/mol
Exact Mass488.13
IUPAC NameN,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide
SMILESCCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1.[I-]
InChIInChI=1S/C24H29N2O.HI/c1-5-25(6-2)21-13-8-19(9-14-21)10-15-22-16-11-20-12-17-23(27-4)18-24(20)26(22)7-3;/h8-18H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyFNMPWPPTZLILBH-UHFFFAOYSA-M
XLogP2.18
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide (CID 24761551) is N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide is CCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1.[I-].
What is the InChIKey of N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is FNMPWPPTZLILBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N2O.HI/c1-5-25(6-2)21-13-8-19(9-14-21)10-15-22-16-11-20-12-17-23(27-4)18-24(20)26(22)7-3;/h8-18H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide?
N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 488.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-2-(1-ethyl-7-methoxyquinolin-1-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 24761551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).