N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide

C33H53IN2O3 — CID 19015837

IUPACN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C33H53N2O3.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-26-38-32-24-23-30(27-33(32)37-4)35(29(3)36)28-31-22-19-20-25-34(31)6-2;/h19-20,22-25,27H,5-18,21,26,28H2,1-4H3;1H/q+1;/p-1
InChIKeyIHUUBQDSSWOWCV-UHFFFAOYSA-M
MW652.70 g/mol
LogP5.42
Rot. Bonds21

About N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide

N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide (PubChem CID 19015837) has the molecular formula C33H53IN2O3 and a molecular weight of 652.70 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide.

Molecular Properties

Compound NameN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
PubChem CID19015837
Molecular FormulaC33H53IN2O3
Molecular Weight652.70 g/mol
Exact Mass652.31
IUPAC NameN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C33H53N2O3.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-26-38-32-24-23-30(27-33(32)37-4)35(29(3)36)28-31-22-19-20-25-34(31)6-2;/h19-20,22-25,27H,5-18,21,26,28H2,1-4H3;1H/q+1;/p-1
InChIKeyIHUUBQDSSWOWCV-UHFFFAOYSA-M
XLogP5.42
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexadecoxy-3-methoxyphenyl)acetamide iodide?
The IUPAC name of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide (CID 19015837) is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide.
What is the SMILES notation for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide?
The canonical SMILES for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide is CCCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-].
What is the InChIKey of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide?
The InChIKey is IHUUBQDSSWOWCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H53N2O3.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-26-38-32-24-23-30(27-33(32)37-4)35(29(3)36)28-31-22-19-20-25-34(31)6-2;/h19-20,22-25,27H,5-18,21,26,28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide?
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide has a molecular weight of 652.70 g/mol, XLogP of 5.42, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide is sourced from PubChem (CID 19015837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).