2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide

C36H59N2O2+ — CID 19015212

IUPAC2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2CC)cc1C(C)(C)C
InChIInChI=1S/C36H58N2O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-27-40-34-25-24-31(28-33(34)36(3,4)5)29-35(39)37-30-32-23-20-21-26-38(32)7-2/h20-21,23-26,28H,6-19,22,27,29-30H2,1-5H3/p+1
InChIKeyDWBJAGQUXOIEEF-UHFFFAOYSA-O
MW551.88 g/mol
LogP9.01
Rot. Bonds21

About 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide

2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide (PubChem CID 19015212) has the molecular formula C36H59N2O2+ and a molecular weight of 551.88 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
PubChem CID19015212
Molecular FormulaC36H59N2O2+
Molecular Weight551.88 g/mol
Exact Mass551.46
IUPAC Name2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2CC)cc1C(C)(C)C
InChIInChI=1S/C36H58N2O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-27-40-34-25-24-31(28-33(34)36(3,4)5)29-35(39)37-30-32-23-20-21-26-38(32)7-2/h20-21,23-26,28H,6-19,22,27,29-30H2,1-5H3/p+1
InChIKeyDWBJAGQUXOIEEF-UHFFFAOYSA-O
XLogP9.01
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
CID 19015612
2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
CID 19923672
N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide
CID 19015059
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide
CID 19015681
3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015305
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19925113
N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015923

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?
The IUPAC name of 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide (CID 19015212) is 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?
The canonical SMILES for 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide is CCCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2CC)cc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?
The InChIKey is DWBJAGQUXOIEEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H58N2O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-27-40-34-25-24-31(28-33(34)36(3,4)5)29-35(39)37-30-32-23-20-21-26-38(32)7-2/h20-21,23-26,28H,6-19,22,27,29-30H2,1-5H3/p+1.
What are the key properties of 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?
2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide has a molecular weight of 551.88 g/mol, XLogP of 9.01, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide is sourced from PubChem (CID 19015212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).