N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide

C34H53N2O4+ — CID 19015761

IUPACN-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)N(Cc2cccc[n+]2C)C(C)=O)c(C)c1
InChIInChI=1S/C34H53N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-39-32-22-23-33(29(2)26-32)40-28-34(38)36(30(3)37)27-31-21-18-19-24-35(31)4/h18-19,21-24,26H,5-17,20,25,27-28H2,1-4H3/q+1
InChIKeyBBYITWDWBCUJIB-UHFFFAOYSA-N
MW553.81 g/mol
LogP7.63
Rot. Bonds21

About N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide

N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide (PubChem CID 19015761) has the molecular formula C34H53N2O4+ and a molecular weight of 553.81 g/mol. Its IUPAC name is N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
PubChem CID19015761
Molecular FormulaC34H53N2O4+
Molecular Weight553.81 g/mol
Exact Mass553.40
IUPAC NameN-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)N(Cc2cccc[n+]2C)C(C)=O)c(C)c1
InChIInChI=1S/C34H53N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-39-32-22-23-33(29(2)26-32)40-28-34(38)36(30(3)37)27-31-21-18-19-24-35(31)4/h18-19,21-24,26H,5-17,20,25,27-28H2,1-4H3/q+1
InChIKeyBBYITWDWBCUJIB-UHFFFAOYSA-N
XLogP7.63
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.81
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
CID 19014954
N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide
CID 10077213
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide
CID 19015129
N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide
CID 19015482
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19016372
N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide
CID 19016410
N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide
CID 19015106
N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide
CID 19015486
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 67903416
docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724579
icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724577

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide?
The IUPAC name of N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide (CID 19015761) is N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide.
What is the SMILES notation for N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide?
The canonical SMILES for N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide is CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)N(Cc2cccc[n+]2C)C(C)=O)c(C)c1.
What is the InChIKey of N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide?
The InChIKey is BBYITWDWBCUJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-39-32-22-23-33(29(2)26-32)40-28-34(38)36(30(3)37)27-31-21-18-19-24-35(31)4/h18-19,21-24,26H,5-17,20,25,27-28H2,1-4H3/q+1.
What are the key properties of N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide?
N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide has a molecular weight of 553.81 g/mol, XLogP of 7.63, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide is sourced from PubChem (CID 19015761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).