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

C28H43N2O3+ — CID 19014561

IUPACN-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](CC)cc2)cc1OC
InChIInChI=1S/C28H42N2O3/c1-4-6-7-8-9-10-11-12-13-14-21-33-26-16-15-24(22-27(26)32-3)23-29-28(31)25-17-19-30(5-2)20-18-25/h15-20,22H,4-14,21,23H2,1-3H3/p+1
InChIKeyAAACVGYVBZLEQX-UHFFFAOYSA-O
MW455.66 g/mol
LogP6.23
Rot. Bonds17

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

N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide (PubChem CID 19014561) has the molecular formula C28H43N2O3+ and a molecular weight of 455.66 g/mol. Its IUPAC name is N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
PubChem CID19014561
Molecular FormulaC28H43N2O3+
Molecular Weight455.66 g/mol
Exact Mass455.33
IUPAC NameN-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](CC)cc2)cc1OC
InChIInChI=1S/C28H42N2O3/c1-4-6-7-8-9-10-11-12-13-14-21-33-26-16-15-24(22-27(26)32-3)23-29-28(31)25-17-19-30(5-2)20-18-25/h15-20,22H,4-14,21,23H2,1-3H3/p+1
InChIKeyAAACVGYVBZLEQX-UHFFFAOYSA-O
XLogP6.23
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
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
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
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257

Frequently Asked Questions

What is the IUPAC name of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide (CID 19014561) is N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide is CCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](CC)cc2)cc1OC.
What is the InChIKey of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide?
The InChIKey is AAACVGYVBZLEQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H42N2O3/c1-4-6-7-8-9-10-11-12-13-14-21-33-26-16-15-24(22-27(26)32-3)23-29-28(31)25-17-19-30(5-2)20-18-25/h15-20,22H,4-14,21,23H2,1-3H3/p+1.
What are the key properties of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide?
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide has a molecular weight of 455.66 g/mol, XLogP of 6.23, 17 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-ethylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 19014561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).