N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide

C31H49IN2O2 — CID 11758403

IUPACN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(C)=O)cc1.[I-]
InChIInChI=1S/C31H49N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-25-35-31-22-20-29(21-23-31)26-33(28(3)34)27-30-19-16-17-24-32(30)5-2;/h16-17,19-24H,4-15,18,25-27H2,1-3H3;1H/q+1;/p-1
InChIKeyUCIRBMDSWLNSJF-UHFFFAOYSA-M
MW608.65 g/mol
LogP4.63
Rot. Bonds19

About N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide

N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide (PubChem CID 11758403) has the molecular formula C31H49IN2O2 and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide.

Molecular Properties

Compound NameN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide
PubChem CID11758403
Molecular FormulaC31H49IN2O2
Molecular Weight608.65 g/mol
Exact Mass608.28
IUPAC NameN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(C)=O)cc1.[I-]
InChIInChI=1S/C31H49N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-25-35-31-22-20-29(21-23-31)26-33(28(3)34)27-30-19-16-17-24-32(30)5-2;/h16-17,19-24H,4-15,18,25-27H2,1-3H3;1H/q+1;/p-1
InChIKeyUCIRBMDSWLNSJF-UHFFFAOYSA-M
XLogP4.63
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
The IUPAC name of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide (CID 11758403) is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide.
What is the SMILES notation for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
The canonical SMILES for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide is CCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(C)=O)cc1.[I-].
What is the InChIKey of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
The InChIKey is UCIRBMDSWLNSJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H49N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-25-35-31-22-20-29(21-23-31)26-33(28(3)34)27-30-19-16-17-24-32(30)5-2;/h16-17,19-24H,4-15,18,25-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide has a molecular weight of 608.65 g/mol, XLogP of 4.63, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide is sourced from PubChem (CID 11758403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).