N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide

C30H47IN2O3 — CID 19014564

IUPACN-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2C)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C30H47N2O3.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-35-29-21-20-27(24-30(29)34-4)32(26(2)33)25-28-19-16-17-22-31(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1
InChIKeyQEMZPVMCURVKNG-UHFFFAOYSA-M
MW610.62 g/mol
LogP4.16
Rot. Bonds18

About N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide

N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide (PubChem CID 19014564) has the molecular formula C30H47IN2O3 and a molecular weight of 610.62 g/mol. Its IUPAC name is N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide.

Molecular Properties

Compound NameN-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide
PubChem CID19014564
Molecular FormulaC30H47IN2O3
Molecular Weight610.62 g/mol
Exact Mass610.26
IUPAC NameN-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2C)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C30H47N2O3.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-35-29-21-20-27(24-30(29)34-4)32(26(2)33)25-28-19-16-17-22-31(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1
InChIKeyQEMZPVMCURVKNG-UHFFFAOYSA-M
XLogP4.16
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide?
The IUPAC name of N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide (CID 19014564) is N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide.
What is the SMILES notation for N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide?
The canonical SMILES for N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide is CCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2C)C(C)=O)cc1OC.[I-].
What is the InChIKey of N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide?
The InChIKey is QEMZPVMCURVKNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H47N2O3.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-35-29-21-20-27(24-30(29)34-4)32(26(2)33)25-28-19-16-17-22-31(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide?
N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide has a molecular weight of 610.62 g/mol, XLogP of 4.16, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-tetradecoxyphenyl)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide iodide is sourced from PubChem (CID 19014564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).