N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide

C29H45IN2O3 — CID 19015279

IUPACN-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
SMILESCCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](CCC)cc2)cc1OC.[I-]
InChIInChI=1S/C29H44N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-22-34-27-16-15-25(23-28(27)33-3)24-30-29(32)26-17-20-31(19-5-2)21-18-26;/h15-18,20-21,23H,4-14,19,22,24H2,1-3H3;1H
InChIKeyGFMFZYWTYBZUNY-UHFFFAOYSA-N
MW596.59 g/mol
LogP3.63
Rot. Bonds18

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

N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide (PubChem CID 19015279) has the molecular formula C29H45IN2O3 and a molecular weight of 596.59 g/mol. Its IUPAC name is N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide.

Molecular Properties

Compound NameN-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
PubChem CID19015279
Molecular FormulaC29H45IN2O3
Molecular Weight596.59 g/mol
Exact Mass596.25
IUPAC NameN-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
SMILESCCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](CCC)cc2)cc1OC.[I-]
InChIInChI=1S/C29H44N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-22-34-27-16-15-25(23-28(27)33-3)24-30-29(32)26-17-20-31(19-5-2)21-18-26;/h15-18,20-21,23H,4-14,19,22,24H2,1-3H3;1H
InChIKeyGFMFZYWTYBZUNY-UHFFFAOYSA-N
XLogP3.63
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 53.63
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-ethylpyridin-1-ium-4-carboxamide
CID 19014561
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015248
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
methyl 4-[(3-methoxy-4-propoxyphenyl)methylcarbamoyl]benzoate
CID 46409549
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248

Frequently Asked Questions

What is the IUPAC name of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
The IUPAC name of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide (CID 19015279) is N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide.
What is the SMILES notation for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
The canonical SMILES for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide is CCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](CCC)cc2)cc1OC.[I-].
What is the InChIKey of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
The InChIKey is GFMFZYWTYBZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-22-34-27-16-15-25(23-28(27)33-3)24-30-29(32)26-17-20-31(19-5-2)21-18-26;/h15-18,20-21,23H,4-14,19,22,24H2,1-3H3;1H.
What are the key properties of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide has a molecular weight of 596.59 g/mol, XLogP of 3.63, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide is sourced from PubChem (CID 19015279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).