tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium

C40H83N3O10S2 — CID 158710053

IUPACtert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1.CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.CC[NH+](CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C24H47NO3.C9H17NO4S.C6H15N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;1-9(2,3)14-8(11)10-4-6-15(12,13)7-5-10;1-4-7(5-2)6-3;1-5(2,3)4/h2-23H2,1H3;4-7H2,1-3H3;4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDDHOMINKNNMGEP-UHFFFAOYSA-N
MW830.25 g/mol
LogP5.87
Rot. Bonds22

About tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium

tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium (PubChem CID 158710053) has the molecular formula C40H83N3O10S2 and a molecular weight of 830.25 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium
PubChem CID158710053
Molecular FormulaC40H83N3O10S2
Molecular Weight830.25 g/mol
Exact Mass829.55
IUPAC Nametert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1.CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.CC[NH+](CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C24H47NO3.C9H17NO4S.C6H15N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;1-9(2,3)14-8(11)10-4-6-15(12,13)7-5-10;1-4-7(5-2)6-3;1-5(2,3)4/h2-23H2,1H3;4-7H2,1-3H3;4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDDHOMINKNNMGEP-UHFFFAOYSA-N
XLogP5.87
TPSA164.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.25
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-morpholin-4-ylethyl octanoate
CID 23118480
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
morpholin-4-ylmethyl hexadecanoate
CID 86303252
2-piperidin-1-ylethyl hexanoate
CID 59204070
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
N-(2-morpholin-4-ylethoxy)hexanamide
CID 87298881
tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
CID 164524196
2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
CID 102070429
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate
CID 129286620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium?
The IUPAC name of tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium (CID 158710053) is tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium.
What is the SMILES notation for tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium?
The canonical SMILES for tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium is CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1.CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.CC[NH+](CC)CC.CS(=O)(=O)[O-].
What is the InChIKey of tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium?
The InChIKey is DDHOMINKNNMGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3.C9H17NO4S.C6H15N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;1-9(2,3)14-8(11)10-4-6-15(12,13)7-5-10;1-4-7(5-2)6-3;1-5(2,3)4/h2-23H2,1H3;4-7H2,1-3H3;4-6H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium?
tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium has a molecular weight of 830.25 g/mol, XLogP of 5.87, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium is sourced from PubChem (CID 158710053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).