N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide

C26H37IN6O3 — CID 176550236

IUPACN-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCN(CCOCc1cn(CCOCCOCCN)nn1)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.[I-]
InChIInChI=1S/C26H37N6O3.HI/c1-30-12-9-24(10-13-30)4-3-23-5-7-26(8-6-23)31(2)14-17-35-22-25-21-32(29-28-25)15-18-34-20-19-33-16-11-27;/h3-10,12-13,21H,11,14-20,22,27H2,1-2H3;1H/q+1;/p-1
InChIKeyHWHRSDAXCJPREH-UHFFFAOYSA-M
MW608.53 g/mol
LogP-1.08
Rot. Bonds16

About N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide

N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide (PubChem CID 176550236) has the molecular formula C26H37IN6O3 and a molecular weight of 608.53 g/mol. Its IUPAC name is N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
PubChem CID176550236
Molecular FormulaC26H37IN6O3
Molecular Weight608.53 g/mol
Exact Mass608.20
IUPAC NameN-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCN(CCOCc1cn(CCOCCOCCN)nn1)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.[I-]
InChIInChI=1S/C26H37N6O3.HI/c1-30-12-9-24(10-13-30)4-3-23-5-7-26(8-6-23)31(2)14-17-35-22-25-21-32(29-28-25)15-18-34-20-19-33-16-11-27;/h3-10,12-13,21H,11,14-20,22,27H2,1-2H3;1H/q+1;/p-1
InChIKeyHWHRSDAXCJPREH-UHFFFAOYSA-M
XLogP-1.08
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 138516118
ethane;2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 176965815
[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 63684971
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-methylaniline
CID 55069972
1-[2-(2-aminoethoxy)ethyl]-4-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-2-one
CID 94746444
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole
CID 58559424
[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine
CID 62444449
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 174340368
[1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazol-4-yl]methanamine
CID 62456677
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-propan-2-yloxyethoxymethyl)triazole
CID 171725793
1-[[1-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 145076720
N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 87298634

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The IUPAC name of N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide (CID 176550236) is N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide.
What is the SMILES notation for N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The canonical SMILES for N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide is CN(CCOCc1cn(CCOCCOCCN)nn1)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.[I-].
What is the InChIKey of N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The InChIKey is HWHRSDAXCJPREH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H37N6O3.HI/c1-30-12-9-24(10-13-30)4-3-23-5-7-26(8-6-23)31(2)14-17-35-22-25-21-32(29-28-25)15-18-34-20-19-33-16-11-27;/h3-10,12-13,21H,11,14-20,22,27H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide has a molecular weight of 608.53 g/mol, XLogP of -1.08, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide is sourced from PubChem (CID 176550236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).