4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide

C26H39N2O3+ — CID 19015601

IUPAC4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CC)cc1OC
InChIInChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-14-19-31-24-17-16-22(20-25(24)30-3)26(29)27-21-23-15-12-13-18-28(23)5-2/h12-13,15-18,20H,4-11,14,19,21H2,1-3H3/p+1
InChIKeyMESYJBVLQUZSRT-UHFFFAOYSA-O
MW427.61 g/mol
LogP5.45
Rot. Bonds15

About 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide

4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide (PubChem CID 19015601) has the molecular formula C26H39N2O3+ and a molecular weight of 427.61 g/mol. Its IUPAC name is 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
PubChem CID19015601
Molecular FormulaC26H39N2O3+
Molecular Weight427.61 g/mol
Exact Mass427.30
IUPAC Name4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CC)cc1OC
InChIInChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-14-19-31-24-17-16-22(20-25(24)30-3)26(29)27-21-23-15-12-13-18-28(23)5-2/h12-13,15-18,20H,4-11,14,19,21H2,1-3H3/p+1
InChIKeyMESYJBVLQUZSRT-UHFFFAOYSA-O
XLogP5.45
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.45
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

3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
CID 19015612
3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
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
2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015212
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
CID 19015837
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19016140

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide?
The IUPAC name of 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide (CID 19015601) is 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide.
What is the SMILES notation for 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide?
The canonical SMILES for 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide is CCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CC)cc1OC.
What is the InChIKey of 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide?
The InChIKey is MESYJBVLQUZSRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-14-19-31-24-17-16-22(20-25(24)30-3)26(29)27-21-23-15-12-13-18-28(23)5-2/h12-13,15-18,20H,4-11,14,19,21H2,1-3H3/p+1.
What are the key properties of 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide?
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide has a molecular weight of 427.61 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide is sourced from PubChem (CID 19015601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).