[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide

C33H59IN2O4 — CID 70385027

IUPAC[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2cc[n+](CC)cc2)C1.[I-]
InChIInChI=1S/C33H58N2O4.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37-27-31-25-32(38-28-31)29-39-33(36)34-26-30-20-22-35(4-2)23-21-30;/h20-23,31-32H,3-19,24-29H2,1-2H3;1H/t31-,32-;/m0./s1
InChIKeySIAAXTINNYJNAQ-UEMXOEKYSA-N
MW674.75 g/mol
LogP4.91
Rot. Bonds24

About [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide

[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide (PubChem CID 70385027) has the molecular formula C33H59IN2O4 and a molecular weight of 674.75 g/mol. Its IUPAC name is [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide.

Molecular Properties

Compound Name[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
PubChem CID70385027
Molecular FormulaC33H59IN2O4
Molecular Weight674.75 g/mol
Exact Mass674.35
IUPAC Name[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2cc[n+](CC)cc2)C1.[I-]
InChIInChI=1S/C33H58N2O4.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37-27-31-25-32(38-28-31)29-39-33(36)34-26-30-20-22-35(4-2)23-21-30;/h20-23,31-32H,3-19,24-29H2,1-2H3;1H/t31-,32-;/m0./s1
InChIKeySIAAXTINNYJNAQ-UEMXOEKYSA-N
XLogP4.91
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.75
LogP ≤ 54.91
H-Bond Donors ≤ 51
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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Related Compounds

[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 14786012
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
CID 14786019
2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
CID 57195550
[(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 18644204
[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 14785976
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 67903416
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methanol
CID 67903515
[(2S,4S)-4-(dodecoxymethyl)oxolan-2-yl]methanol
CID 18644179
[4-(octadecoxymethyl)oxolan-2-yl]methanol
CID 14785833
[5-(octadecoxymethyl)oxolan-3-yl]methanol
CID 14785862

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide?
The IUPAC name of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide (CID 70385027) is [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide.
What is the SMILES notation for [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide?
The canonical SMILES for [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2cc[n+](CC)cc2)C1.[I-].
What is the InChIKey of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide?
The InChIKey is SIAAXTINNYJNAQ-UEMXOEKYSA-N. The full InChI is InChI=1S/C33H58N2O4.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37-27-31-25-32(38-28-31)29-39-33(36)34-26-30-20-22-35(4-2)23-21-30;/h20-23,31-32H,3-19,24-29H2,1-2H3;1H/t31-,32-;/m0./s1.
What are the key properties of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide?
[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide has a molecular weight of 674.75 g/mol, XLogP of 4.91, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide is sourced from PubChem (CID 70385027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).