[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate

C31H58N3O5S+ — CID 54255304

IUPAC[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCc1sc[n+](C)c1C)OC
InChIInChI=1S/C31H57N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-30(35)38-24-28(37-4)25-39-31(36)33-23-21-29-27(2)34(3)26-40-29/h26,28H,5-25H2,1-4H3,(H-,32,33,35,36)/p+1
InChIKeyQZPKDXYXYQOQLD-UHFFFAOYSA-O
MW584.89 g/mol
LogP7.15
Rot. Bonds25

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate (PubChem CID 54255304) has the molecular formula C31H58N3O5S+ and a molecular weight of 584.89 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate
PubChem CID54255304
Molecular FormulaC31H58N3O5S+
Molecular Weight584.89 g/mol
Exact Mass584.41
IUPAC Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCc1sc[n+](C)c1C)OC
InChIInChI=1S/C31H57N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-30(35)38-24-28(37-4)25-39-31(36)33-23-21-29-27(2)34(3)26-40-29/h26,28H,5-25H2,1-4H3,(H-,32,33,35,36)/p+1
InChIKeyQZPKDXYXYQOQLD-UHFFFAOYSA-O
XLogP7.15
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 57.15
H-Bond Donors ≤ 52
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-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
CID 139764668
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide
CID 19829185
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
CID 57284508
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
2,3-dimethoxypropyl N-(3-propoxypropyl)carbamate
CID 59185255
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 88527029

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate?
The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate (CID 54255304) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate.
What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate?
The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCc1sc[n+](C)c1C)OC.
What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate?
The InChIKey is QZPKDXYXYQOQLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H57N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-30(35)38-24-28(37-4)25-39-31(36)33-23-21-29-27(2)34(3)26-40-29/h26,28H,5-25H2,1-4H3,(H-,32,33,35,36)/p+1.
What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate?
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate has a molecular weight of 584.89 g/mol, XLogP of 7.15, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate is sourced from PubChem (CID 54255304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).