2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide

C45H85BrN2O2S — CID 22671537

IUPAC2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
SMILESCCCCCCCCCCCCCCCCCCc1sc[n+](CC(=O)N2CCOCC2)c1CCCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C45H85N2O2S.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-44(50-42-47(43)41-45(48)46-37-39-49-40-38-46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3;1H/q+1;/p-1
InChIKeyRGHHWDRTIMXOKK-UHFFFAOYSA-M
MW798.16 g/mol
LogP10.51
Rot. Bonds36

About 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide

2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide (PubChem CID 22671537) has the molecular formula C45H85BrN2O2S and a molecular weight of 798.16 g/mol. Its IUPAC name is 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide.

Molecular Properties

Compound Name2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
PubChem CID22671537
Molecular FormulaC45H85BrN2O2S
Molecular Weight798.16 g/mol
Exact Mass796.55
IUPAC Name2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
SMILESCCCCCCCCCCCCCCCCCCc1sc[n+](CC(=O)N2CCOCC2)c1CCCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C45H85N2O2S.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-44(50-42-47(43)41-45(48)46-37-39-49-40-38-46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3;1H/q+1;/p-1
InChIKeyRGHHWDRTIMXOKK-UHFFFAOYSA-M
XLogP10.51
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.16
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
CID 2842738
1-morpholin-4-ylheptan-1-one;hydrochloride
CID 175124060
ethane;1-morpholin-4-ylhexan-1-one
CID 143214280
1-morpholin-4-yl-2-(4-octanoylpiperazin-1-yl)ethane-1,2-dione
CID 55554342
(2-amino-5-hexylthiophen-3-yl)-morpholin-4-ylmethanone
CID 43367367
1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione
CID 71417393
2-chloro-1-morpholin-4-ylnonan-1-one
CID 55048109
N-(2-morpholin-4-yl-2-oxoethyl)pentanehydrazide
CID 54344937
5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
CID 3508356
1-butyl-4-(2-morpholin-4-yl-2-oxoethyl)quinoxaline-2,3-dione
CID 46786299
2-[2-aminoethyl(butyl)amino]-1-morpholin-4-ylethanone
CID 63758934
N-butyl-N-[2-[butyl(morpholine-4-carbonyl)amino]ethyl]morpholine-4-carboxamide
CID 3091

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
The IUPAC name of 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide (CID 22671537) is 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide.
What is the SMILES notation for 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
The canonical SMILES for 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide is CCCCCCCCCCCCCCCCCCc1sc[n+](CC(=O)N2CCOCC2)c1CCCCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
The InChIKey is RGHHWDRTIMXOKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H85N2O2S.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-44(50-42-47(43)41-45(48)46-37-39-49-40-38-46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide has a molecular weight of 798.16 g/mol, XLogP of 10.51, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide is sourced from PubChem (CID 22671537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).