N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide

C28H43IN2O2 — CID 19015943

IUPACN-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCCCCCCCCOc1ccc(CNC(=O)c2ccc[n+](CC)c2)c(C)c1.[I-]
InChIInChI=1S/C28H42N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-20-32-27-18-17-25(24(3)21-27)22-29-28(31)26-16-15-19-30(5-2)23-26;/h15-19,21,23H,4-14,20,22H2,1-3H3;1H
InChIKeyJQRZFGUKRXXVMX-UHFFFAOYSA-N
MW566.57 g/mol
LogP3.54
Rot. Bonds16

About N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide

N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide (PubChem CID 19015943) has the molecular formula C28H43IN2O2 and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide.

Molecular Properties

Compound NameN-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
PubChem CID19015943
Molecular FormulaC28H43IN2O2
Molecular Weight566.57 g/mol
Exact Mass566.24
IUPAC NameN-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCCCCCCCCOc1ccc(CNC(=O)c2ccc[n+](CC)c2)c(C)c1.[I-]
InChIInChI=1S/C28H42N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-20-32-27-18-17-25(24(3)21-27)22-29-28(31)26-16-15-19-30(5-2)23-26;/h15-19,21,23H,4-14,20,22H2,1-3H3;1H
InChIKeyJQRZFGUKRXXVMX-UHFFFAOYSA-N
XLogP3.54
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19016387
N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide
CID 19014882
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015575
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
CID 19014625
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
CID 19015006
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015576
2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
CID 19015331
N-[(2-chlorophenyl)methyl]-4-heptoxybenzamide
CID 17194170
4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
CID 19016436
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide?
The IUPAC name of N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide (CID 19015943) is N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide.
What is the SMILES notation for N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide?
The canonical SMILES for N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide is CCCCCCCCCCCCOc1ccc(CNC(=O)c2ccc[n+](CC)c2)c(C)c1.[I-].
What is the InChIKey of N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide?
The InChIKey is JQRZFGUKRXXVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-20-32-27-18-17-25(24(3)21-27)22-29-28(31)26-16-15-19-30(5-2)23-26;/h15-19,21,23H,4-14,20,22H2,1-3H3;1H.
What are the key properties of N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide?
N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide has a molecular weight of 566.57 g/mol, XLogP of 3.54, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 19015943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).