2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol

C17H21N2O+ — CID 54141279

IUPAC2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol
SMILESCN(CCO)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C17H21N2O/c1-18-11-9-16(10-12-18)4-3-15-5-7-17(8-6-15)19(2)13-14-20/h3-12,20H,13-14H2,1-2H3/q+1
InChIKeyOBGVGFFSRMABJX-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.11
Rot. Bonds5

About 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol

2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol (PubChem CID 54141279) has the molecular formula C17H21N2O+ and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol
PubChem CID54141279
Molecular FormulaC17H21N2O+
Molecular Weight269.37 g/mol
Exact Mass269.16
IUPAC Name2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol
SMILESCN(CCO)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C17H21N2O/c1-18-11-9-16(10-12-18)4-3-15-5-7-17(8-6-15)19(2)13-14-20/h3-12,20H,13-14H2,1-2H3/q+1
InChIKeyOBGVGFFSRMABJX-UHFFFAOYSA-N
XLogP2.11
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol?
The IUPAC name of 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol (CID 54141279) is 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol?
The canonical SMILES for 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol is CN(CCO)c1ccc(C=Cc2cc[n+](C)cc2)cc1.
What is the InChIKey of 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol?
The InChIKey is OBGVGFFSRMABJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O/c1-18-11-9-16(10-12-18)4-3-15-5-7-17(8-6-15)19(2)13-14-20/h3-12,20H,13-14H2,1-2H3/q+1.
What are the key properties of 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol?
2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol has a molecular weight of 269.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol is sourced from PubChem (CID 54141279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).