N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide

C20H21IN2 — CID 12605846

IUPACN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-]
InChIInChI=1S/C20H21N2.HI/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyVPDGOEIXZLKJNH-UHFFFAOYSA-M
MW416.31 g/mol
LogP0.90
Rot. Bonds3

About N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide

N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide (PubChem CID 12605846) has the molecular formula C20H21IN2 and a molecular weight of 416.31 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide
PubChem CID12605846
Molecular FormulaC20H21IN2
Molecular Weight416.31 g/mol
Exact Mass416.07
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-]
InChIInChI=1S/C20H21N2.HI/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyVPDGOEIXZLKJNH-UHFFFAOYSA-M
XLogP0.90
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide (CID 12605846) is N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide is CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
The InChIKey is VPDGOEIXZLKJNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2.HI/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20;/h4-15H,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide has a molecular weight of 416.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline iodide is sourced from PubChem (CID 12605846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).