(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C31H53IN2O4 — CID 14785945

IUPAC(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIInChI=1S/C31H53N2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-23-30(37-29)26-36-31(35)33(27(3)34)25-28-20-18-19-24-32(28)5-2;/h18-20,24,29-30H,4-17,21-23,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyZTJUUYXLVCASMZ-UHFFFAOYSA-M
MW644.68 g/mol
LogP4.51
Rot. Bonds19

About (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 14785945) has the molecular formula C31H53IN2O4 and a molecular weight of 644.68 g/mol. Its IUPAC name is (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

Compound Name(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
PubChem CID14785945
Molecular FormulaC31H53IN2O4
Molecular Weight644.68 g/mol
Exact Mass644.31
IUPAC Name(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIInChI=1S/C31H53N2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-23-30(37-29)26-36-31(35)33(27(3)34)25-28-20-18-19-24-32(28)5-2;/h18-20,24,29-30H,4-17,21-23,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyZTJUUYXLVCASMZ-UHFFFAOYSA-M
XLogP4.51
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.68
LogP ≤ 54.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The IUPAC name of (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 14785945) is (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.
What is the SMILES notation for (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The canonical SMILES for (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-].
What is the InChIKey of (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The InChIKey is ZTJUUYXLVCASMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H53N2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-23-30(37-29)26-36-31(35)33(27(3)34)25-28-20-18-19-24-32(28)5-2;/h18-20,24,29-30H,4-17,21-23,25-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 644.68 g/mol, XLogP of 4.51, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 14785945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).