[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate

C32H57N2O4+ — CID 14786019

IUPAC[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCOCC1COC(COC(=O)NCCc2cccc[n+]2CC)C1
InChIInChI=1S/C32H56N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-26-29-25-31(37-27-29)28-38-32(35)33-22-21-30-20-17-18-23-34(30)4-2/h17-18,20,23,29,31H,3-16,19,21-22,24-28H2,1-2H3/p+1
InChIKeyWSNXKOMRLAJUES-UHFFFAOYSA-O
MW533.82 g/mol
LogP7.17
Rot. Bonds23

About [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate

[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate (PubChem CID 14786019) has the molecular formula C32H57N2O4+ and a molecular weight of 533.82 g/mol. Its IUPAC name is [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
PubChem CID14786019
Molecular FormulaC32H57N2O4+
Molecular Weight533.82 g/mol
Exact Mass533.43
IUPAC Name[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCOCC1COC(COC(=O)NCCc2cccc[n+]2CC)C1
InChIInChI=1S/C32H56N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-26-29-25-31(37-27-29)28-38-32(35)33-22-21-30-20-17-18-23-34(30)4-2/h17-18,20,23,29,31H,3-16,19,21-22,24-28H2,1-2H3/p+1
InChIKeyWSNXKOMRLAJUES-UHFFFAOYSA-O
XLogP7.17
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.82
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate?
The IUPAC name of [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate (CID 14786019) is [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate.
What is the SMILES notation for [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate?
The canonical SMILES for [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate is CCCCCCCCCCCCCCCCOCC1COC(COC(=O)NCCc2cccc[n+]2CC)C1.
What is the InChIKey of [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate?
The InChIKey is WSNXKOMRLAJUES-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H56N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-26-29-25-31(37-27-29)28-38-32(35)33-22-21-30-20-17-18-23-34(30)4-2/h17-18,20,23,29,31H,3-16,19,21-22,24-28H2,1-2H3/p+1.
What are the key properties of [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate?
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate has a molecular weight of 533.82 g/mol, XLogP of 7.17, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate is sourced from PubChem (CID 14786019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).