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

C30H47IN2O2 — CID 10348470

IUPACN-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1.[I-]
InChIInChI=1S/C30H47N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-34-30-18-16-28(17-19-30)25-32(27(2)33)26-29-20-22-31(3)23-21-29;/h16-23H,4-15,24-26H2,1-3H3;1H/q+1;/p-1
InChIKeyGZRWFBBURIZDOV-UHFFFAOYSA-M
MW594.62 g/mol
LogP4.14
Rot. Bonds18

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

N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide (PubChem CID 10348470) has the molecular formula C30H47IN2O2 and a molecular weight of 594.62 g/mol. Its IUPAC name is N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide.

Molecular Properties

Compound NameN-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide
PubChem CID10348470
Molecular FormulaC30H47IN2O2
Molecular Weight594.62 g/mol
Exact Mass594.27
IUPAC NameN-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1.[I-]
InChIInChI=1S/C30H47N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-34-30-18-16-28(17-19-30)25-32(27(2)33)26-29-20-22-31(3)23-21-29;/h16-23H,4-15,24-26H2,1-3H3;1H/q+1;/p-1
InChIKeyGZRWFBBURIZDOV-UHFFFAOYSA-M
XLogP4.14
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 54.14
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-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
The IUPAC name of N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide (CID 10348470) is N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide.
What is the SMILES notation for N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
The canonical SMILES for N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide is CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1.[I-].
What is the InChIKey of N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
The InChIKey is GZRWFBBURIZDOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H47N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-34-30-18-16-28(17-19-30)25-32(27(2)33)26-29-20-22-31(3)23-21-29;/h16-23H,4-15,24-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide?
N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide has a molecular weight of 594.62 g/mol, XLogP of 4.14, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyridin-1-ium-4-yl)methyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide iodide is sourced from PubChem (CID 10348470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).