[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate

C31H55N2O6+ — CID 19779809

IUPAC[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCC[n+]1ccccc1)OC
InChIInChI=1S/C31H54N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-32-30(34)38-27-29(36-2)28-39-31(35)37-26-25-33-23-20-18-21-24-33/h18,20-21,23-24,29H,3-17,19,22,25-28H2,1-2H3/p+1
InChIKeyCIGDGZCRAXMSGD-UHFFFAOYSA-O
MW551.79 g/mol
LogP7.13
Rot. Bonds25

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate (PubChem CID 19779809) has the molecular formula C31H55N2O6+ and a molecular weight of 551.79 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate.

Molecular Properties

Compound Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
PubChem CID19779809
Molecular FormulaC31H55N2O6+
Molecular Weight551.79 g/mol
Exact Mass551.41
IUPAC Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCC[n+]1ccccc1)OC
InChIInChI=1S/C31H54N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-32-30(34)38-27-29(36-2)28-39-31(35)37-26-25-33-23-20-18-21-24-33/h18,20-21,23-24,29H,3-17,19,22,25-28H2,1-2H3/p+1
InChIKeyCIGDGZCRAXMSGD-UHFFFAOYSA-O
XLogP7.13
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate?
The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate (CID 19779809) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate.
What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate?
The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCC[n+]1ccccc1)OC.
What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate?
The InChIKey is CIGDGZCRAXMSGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H54N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-32-30(34)38-27-29(36-2)28-39-31(35)37-26-25-33-23-20-18-21-24-33/h18,20-21,23-24,29H,3-17,19,22,25-28H2,1-2H3/p+1.
What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate?
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate has a molecular weight of 551.79 g/mol, XLogP of 7.13, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate is sourced from PubChem (CID 19779809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).