2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide

C31H49N2O4+ — CID 19014579

IUPAC2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2ccc[n+](CCC)c2)cc1OC
InChIInChI=1S/C31H48N2O4/c1-4-6-7-8-9-10-11-12-13-14-23-36-29-18-17-28(24-30(29)35-3)37-26-31(34)32-20-19-27-16-15-22-33(25-27)21-5-2/h15-18,22,24-25H,4-14,19-21,23,26H2,1-3H3/p+1
InChIKeySEPXMIIHWJCLRI-UHFFFAOYSA-O
MW513.74 g/mol
LogP6.43
Rot. Bonds21

About 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide

2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide (PubChem CID 19014579) has the molecular formula C31H49N2O4+ and a molecular weight of 513.74 g/mol. Its IUPAC name is 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide
PubChem CID19014579
Molecular FormulaC31H49N2O4+
Molecular Weight513.74 g/mol
Exact Mass513.37
IUPAC Name2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2ccc[n+](CCC)c2)cc1OC
InChIInChI=1S/C31H48N2O4/c1-4-6-7-8-9-10-11-12-13-14-23-36-29-18-17-28(24-30(29)35-3)37-26-31(34)32-20-19-27-16-15-22-33(25-27)21-5-2/h15-18,22,24-25H,4-14,19-21,23,26H2,1-3H3/p+1
InChIKeySEPXMIIHWJCLRI-UHFFFAOYSA-O
XLogP6.43
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
CID 19015331
2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
CID 19016209
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19016132
2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19016104
2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015323
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
CID 10032051
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015086
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19014836
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19015364

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide?
The IUPAC name of 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide (CID 19014579) is 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide is CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2ccc[n+](CCC)c2)cc1OC.
What is the InChIKey of 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide?
The InChIKey is SEPXMIIHWJCLRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H48N2O4/c1-4-6-7-8-9-10-11-12-13-14-23-36-29-18-17-28(24-30(29)35-3)37-26-31(34)32-20-19-27-16-15-22-33(25-27)21-5-2/h15-18,22,24-25H,4-14,19-21,23,26H2,1-3H3/p+1.
What are the key properties of 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide?
2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide has a molecular weight of 513.74 g/mol, XLogP of 6.43, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide is sourced from PubChem (CID 19014579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).