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

C30H47IN2O3 — CID 19015833

IUPAC2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CCC)cc2)cc1OC.[I-]
InChIInChI=1S/C30H46N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-22-35-28-16-15-27(23-29(28)34-3)24-30(33)31-25-26-17-20-32(19-5-2)21-18-26;/h15-18,20-21,23H,4-14,19,22,24-25H2,1-3H3;1H
InChIKeyAIVITGLFHSPCER-UHFFFAOYSA-N
MW610.62 g/mol
LogP3.56
Rot. Bonds19

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

2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide (PubChem CID 19015833) has the molecular formula C30H47IN2O3 and a molecular weight of 610.62 g/mol. Its IUPAC name is 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide.

Molecular Properties

Compound Name2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
PubChem CID19015833
Molecular FormulaC30H47IN2O3
Molecular Weight610.62 g/mol
Exact Mass610.26
IUPAC Name2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CCC)cc2)cc1OC.[I-]
InChIInChI=1S/C30H46N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-22-35-28-16-15-27(23-29(28)34-3)24-30(33)31-25-26-17-20-32(19-5-2)21-18-26;/h15-18,20-21,23H,4-14,19,22,24-25H2,1-3H3;1H
InChIKeyAIVITGLFHSPCER-UHFFFAOYSA-N
XLogP3.56
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
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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Related Compounds

N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
CID 19014625
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 39971219
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
CID 19015065
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 39971234
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?
The IUPAC name of 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide (CID 19015833) is 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide.
What is the SMILES notation for 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?
The canonical SMILES for 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide is CCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CCC)cc2)cc1OC.[I-].
What is the InChIKey of 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?
The InChIKey is AIVITGLFHSPCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-22-35-28-16-15-27(23-29(28)34-3)24-30(33)31-25-26-17-20-32(19-5-2)21-18-26;/h15-18,20-21,23H,4-14,19,22,24-25H2,1-3H3;1H.
What are the key properties of 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide has a molecular weight of 610.62 g/mol, XLogP of 3.56, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide is sourced from PubChem (CID 19015833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).