3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium

C29H56NO4S2+ — CID 14498254

IUPAC3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCOCC(CCS(=O)(=O)CCC[n+]1ccsc1)OC
InChIInChI=1S/C29H56NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-27-29(33-2)20-26-36(31,32)25-19-21-30-22-24-35-28-30/h22,24,28-29H,3-21,23,25-27H2,1-2H3/q+1
InChIKeyXNERKPARVZCKEL-UHFFFAOYSA-N
MW546.90 g/mol
LogP7.52
Rot. Bonds27

About 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium

3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium (PubChem CID 14498254) has the molecular formula C29H56NO4S2+ and a molecular weight of 546.90 g/mol. Its IUPAC name is 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium
PubChem CID14498254
Molecular FormulaC29H56NO4S2+
Molecular Weight546.90 g/mol
Exact Mass546.36
IUPAC Name3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCOCC(CCS(=O)(=O)CCC[n+]1ccsc1)OC
InChIInChI=1S/C29H56NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-27-29(33-2)20-26-36(31,32)25-19-21-30-22-24-35-28-30/h22,24,28-29H,3-21,23,25-27H2,1-2H3/q+1
InChIKeyXNERKPARVZCKEL-UHFFFAOYSA-N
XLogP7.52
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide
CID 19965961
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride
CID 67913554
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
CID 10256928
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
CID 10324160
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762
methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium
CID 14498230
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
CID 19965713
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium?
The IUPAC name of 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium (CID 14498254) is 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium?
The canonical SMILES for 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium is CCCCCCCCCCCCCCCCCCOCC(CCS(=O)(=O)CCC[n+]1ccsc1)OC.
What is the InChIKey of 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium?
The InChIKey is XNERKPARVZCKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-27-29(33-2)20-26-36(31,32)25-19-21-30-22-24-35-28-30/h22,24,28-29H,3-21,23,25-27H2,1-2H3/q+1.
What are the key properties of 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium?
3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium has a molecular weight of 546.90 g/mol, XLogP of 7.52, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 14498254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).