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

C31H55BrN2O6 — CID 19779808

IUPAC[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCC[n+]1ccccc1)OC.[Br-]
InChIInChI=1S/C31H54N2O6.BrH/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;1H
InChIKeyNQQDLMRIEWQGJS-UHFFFAOYSA-N
MW631.69 g/mol
LogP4.13
Rot. Bonds25

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

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide (PubChem CID 19779808) has the molecular formula C31H55BrN2O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide.

Molecular Properties

Compound Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
PubChem CID19779808
Molecular FormulaC31H55BrN2O6
Molecular Weight631.69 g/mol
Exact Mass630.32
IUPAC Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCC[n+]1ccccc1)OC.[Br-]
InChIInChI=1S/C31H54N2O6.BrH/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;1H
InChIKeyNQQDLMRIEWQGJS-UHFFFAOYSA-N
XLogP4.13
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 54.13
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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Related Compounds

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
CID 67882257
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride
CID 67882255
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
CID 70371607

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide?
The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide (CID 19779808) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide.
What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide?
The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCC[n+]1ccccc1)OC.[Br-].
What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide?
The InChIKey is NQQDLMRIEWQGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O6.BrH/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;1H.
What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide?
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide has a molecular weight of 631.69 g/mol, XLogP of 4.13, 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 bromide is sourced from PubChem (CID 19779808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).