3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide

C31H49N2O3+ — CID 19015376

IUPAC3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CCC)c2)cc1OC
InChIInChI=1S/C31H48N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-36-29-20-19-28(24-30(29)35-3)31(34)32-25-27-18-17-22-33(26-27)21-5-2/h17-20,22,24,26H,4-16,21,23,25H2,1-3H3/p+1
InChIKeyUDZBTGSHXBPYBX-UHFFFAOYSA-O
MW497.74 g/mol
LogP7.40
Rot. Bonds20

About 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide

3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide (PubChem CID 19015376) has the molecular formula C31H49N2O3+ and a molecular weight of 497.74 g/mol. Its IUPAC name is 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide.

Molecular Properties

Compound Name3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
PubChem CID19015376
Molecular FormulaC31H49N2O3+
Molecular Weight497.74 g/mol
Exact Mass497.37
IUPAC Name3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CCC)c2)cc1OC
InChIInChI=1S/C31H48N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-36-29-20-19-28(24-30(29)35-3)31(34)32-25-27-18-17-22-33(26-27)21-5-2/h17-20,22,24,26H,4-16,21,23,25H2,1-3H3/p+1
InChIKeyUDZBTGSHXBPYBX-UHFFFAOYSA-O
XLogP7.40
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.74
LogP ≤ 57.40
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-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
CID 10032051
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide
CID 19014579
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
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
2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide
CID 19015408
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide?
The IUPAC name of 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide (CID 19015376) is 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide.
What is the SMILES notation for 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide?
The canonical SMILES for 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CCC)c2)cc1OC.
What is the InChIKey of 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide?
The InChIKey is UDZBTGSHXBPYBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H48N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-36-29-20-19-28(24-30(29)35-3)31(34)32-25-27-18-17-22-33(26-27)21-5-2/h17-20,22,24,26H,4-16,21,23,25H2,1-3H3/p+1.
What are the key properties of 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide?
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide has a molecular weight of 497.74 g/mol, XLogP of 7.40, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide is sourced from PubChem (CID 19015376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).