N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide

C32H49IN2O4 — CID 10394507

IUPACN-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C32H49N2O4.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-38-30-22-21-28(25-31(30)37-4)32(36)34(27(3)35)26-29-20-17-18-23-33(29)6-2;/h17-18,20-23,25H,5-16,19,24,26H2,1-4H3;1H/q+1;/p-1
InChIKeyNTBZUTFZNXYJIQ-UHFFFAOYSA-M
MW652.66 g/mol
LogP4.28
Rot. Bonds19

About N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide

N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide (PubChem CID 10394507) has the molecular formula C32H49IN2O4 and a molecular weight of 652.66 g/mol. Its IUPAC name is N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide.

Molecular Properties

Compound NameN-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide
PubChem CID10394507
Molecular FormulaC32H49IN2O4
Molecular Weight652.66 g/mol
Exact Mass652.27
IUPAC NameN-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C32H49N2O4.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-38-30-22-21-28(25-31(30)37-4)32(36)34(27(3)35)26-29-20-17-18-23-33(29)6-2;/h17-18,20-23,25H,5-16,19,24,26H2,1-4H3;1H/q+1;/p-1
InChIKeyNTBZUTFZNXYJIQ-UHFFFAOYSA-M
XLogP4.28
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.66
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide?
The IUPAC name of N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide (CID 10394507) is N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide.
What is the SMILES notation for N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide?
The canonical SMILES for N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide is CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-].
What is the InChIKey of N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide?
The InChIKey is NTBZUTFZNXYJIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H49N2O4.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-38-30-22-21-28(25-31(30)37-4)32(36)34(27(3)35)26-29-20-17-18-23-33(29)6-2;/h17-18,20-23,25H,5-16,19,24,26H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide?
N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide has a molecular weight of 652.66 g/mol, XLogP of 4.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxy-4-tetradecoxybenzamide iodide is sourced from PubChem (CID 10394507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).