2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C33H59IN2O5 — CID 15724563

IUPAC2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C33H59N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-38-26-27-39-28-29-40-33(37)35(31(3)36)30-32-23-20-21-24-34(32)5-2;/h20-21,23-24H,4-19,22,25-30H2,1-3H3;1H/q+1;/p-1
InChIKeyFLDVUMJKXADLDJ-UHFFFAOYSA-M
MW690.75 g/mol
LogP4.78
Rot. Bonds26

About 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 15724563) has the molecular formula C33H59IN2O5 and a molecular weight of 690.75 g/mol. Its IUPAC name is 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

Compound Name2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
PubChem CID15724563
Molecular FormulaC33H59IN2O5
Molecular Weight690.75 g/mol
Exact Mass690.35
IUPAC Name2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C33H59N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-38-26-27-39-28-29-40-33(37)35(31(3)36)30-32-23-20-21-24-34(32)5-2;/h20-21,23-24H,4-19,22,25-30H2,1-3H3;1H/q+1;/p-1
InChIKeyFLDVUMJKXADLDJ-UHFFFAOYSA-M
XLogP4.78
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.75
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The IUPAC name of 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 15724563) is 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.
What is the SMILES notation for 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The canonical SMILES for 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCCOCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-].
What is the InChIKey of 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The InChIKey is FLDVUMJKXADLDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H59N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-38-26-27-39-28-29-40-33(37)35(31(3)36)30-32-23-20-21-24-34(32)5-2;/h20-21,23-24H,4-19,22,25-30H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 690.75 g/mol, XLogP of 4.78, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 15724563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).