2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide

C19H17IN4 — CID 71818682

IUPAC2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide
SMILESC[n+]1c(/C=C/c2n[nH]c3ccccc23)cc(N)c2ccccc21.[I-]
InChIInChI=1S/C19H16N4.HI/c1-23-13(12-16(20)14-6-3-5-9-19(14)23)10-11-18-15-7-2-4-8-17(15)21-22-18;/h2-12H,1H3,(H2,20,21,22);1H
InChIKeyGEFWNHPWPCXITE-UHFFFAOYSA-N
MW428.28 g/mol
LogP0.30
Rot. Bonds2

About 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide

2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide (PubChem CID 71818682) has the molecular formula C19H17IN4 and a molecular weight of 428.28 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide.

Molecular Properties

Compound Name2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide
PubChem CID71818682
Molecular FormulaC19H17IN4
Molecular Weight428.28 g/mol
Exact Mass428.05
IUPAC Name2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide
SMILESC[n+]1c(/C=C/c2n[nH]c3ccccc23)cc(N)c2ccccc21.[I-]
InChIInChI=1S/C19H16N4.HI/c1-23-13(12-16(20)14-6-3-5-9-19(14)23)10-11-18-15-7-2-4-8-17(15)21-22-18;/h2-12H,1H3,(H2,20,21,22);1H
InChIKeyGEFWNHPWPCXITE-UHFFFAOYSA-N
XLogP0.30
TPSA58.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide?
The IUPAC name of 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide (CID 71818682) is 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide.
What is the SMILES notation for 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide?
The canonical SMILES for 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide is C[n+]1c(/C=C/c2n[nH]c3ccccc23)cc(N)c2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide?
The InChIKey is GEFWNHPWPCXITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4.HI/c1-23-13(12-16(20)14-6-3-5-9-19(14)23)10-11-18-15-7-2-4-8-17(15)21-22-18;/h2-12H,1H3,(H2,20,21,22);1H.
What are the key properties of 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide?
2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide has a molecular weight of 428.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-amine iodide is sourced from PubChem (CID 71818682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).