4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide

C27H41N2O3+ — CID 19014684

IUPAC4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](C)c2)cc1OC
InChIInChI=1S/C27H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-19-32-25-17-16-24(20-26(25)31-3)27(30)28-21-23-15-14-18-29(2)22-23/h14-18,20,22H,4-13,19,21H2,1-3H3/p+1
InChIKeySTHKTPKCAHAEQL-UHFFFAOYSA-O
MW441.64 g/mol
LogP5.75
Rot. Bonds16

About 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide

4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide (PubChem CID 19014684) has the molecular formula C27H41N2O3+ and a molecular weight of 441.64 g/mol. Its IUPAC name is 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
PubChem CID19014684
Molecular FormulaC27H41N2O3+
Molecular Weight441.64 g/mol
Exact Mass441.31
IUPAC Name4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](C)c2)cc1OC
InChIInChI=1S/C27H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-19-32-25-17-16-24(20-26(25)31-3)27(30)28-21-23-15-14-18-29(2)22-23/h14-18,20,22H,4-13,19,21H2,1-3H3/p+1
InChIKeySTHKTPKCAHAEQL-UHFFFAOYSA-O
XLogP5.75
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.75
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
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
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
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
4-butoxy-3-methoxy-N-[[3-(methylsulfamoyl)phenyl]methyl]benzamide
CID 34637912
4-hexoxy-3-methoxy-N-phenylmethoxybenzamide
CID 55338649
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 9303955

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide?
The IUPAC name of 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide (CID 19014684) is 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide.
What is the SMILES notation for 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide?
The canonical SMILES for 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide is CCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](C)c2)cc1OC.
What is the InChIKey of 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide?
The InChIKey is STHKTPKCAHAEQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-19-32-25-17-16-24(20-26(25)31-3)27(30)28-21-23-15-14-18-29(2)22-23/h14-18,20,22H,4-13,19,21H2,1-3H3/p+1.
What are the key properties of 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide?
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide has a molecular weight of 441.64 g/mol, XLogP of 5.75, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide is sourced from PubChem (CID 19014684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).