(1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one

C19H34NO4S+ — CID 7241195

IUPAC(1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one
SMILESC[C@H]1C(=O)CCCCCCCCC[C@H]2[C@]1([NH+]1CCOCC1)CS2(=O)=O
InChIInChI=1S/C19H33NO4S/c1-16-17(21)9-7-5-3-2-4-6-8-10-18-19(16,15-25(18,22)23)20-11-13-24-14-12-20/h16,18H,2-15H2,1H3/p+1/t16-,18-,19-/m0/s1
InChIKeySHVUHSCYXGXOEY-WDSOQIARSA-O
MW372.55 g/mol
LogP1.17
Rot. Bonds1

About (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one

(1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one (PubChem CID 7241195) has the molecular formula C19H34NO4S+ and a molecular weight of 372.55 g/mol. Its IUPAC name is (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one.

Molecular Properties

Compound Name(1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one
PubChem CID7241195
Molecular FormulaC19H34NO4S+
Molecular Weight372.55 g/mol
Exact Mass372.22
IUPAC Name(1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one
SMILESC[C@H]1C(=O)CCCCCCCCC[C@H]2[C@]1([NH+]1CCOCC1)CS2(=O)=O
InChIInChI=1S/C19H33NO4S/c1-16-17(21)9-7-5-3-2-4-6-8-10-18-19(16,15-25(18,22)23)20-11-13-24-14-12-20/h16,18H,2-15H2,1H3/p+1/t16-,18-,19-/m0/s1
InChIKeySHVUHSCYXGXOEY-WDSOQIARSA-O
XLogP1.17
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one with MolForge

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Related Compounds

(1R,2S,13R)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one
CID 7241189
2-oxocycloheptane-1-sulfonamide
CID 13398983
(1S,5R)-1-morpholin-4-yl-6lambda6-thiabicyclo[3.2.0]heptane 6,6-dioxide
CID 871995
(1S)-2-oxocyclohexane-1-sulfonamide
CID 93494017
(3R)-3,14-dimethyl-oxacyclotetradecane-2,4-dione
CID 177462972
2-methylsulfonylcycloheptan-1-one
CID 13128906
2-(1,4-oxazepan-4-yl)cycloheptan-1-one
CID 62988801
2-(1-aminocyclohexyl)cyclohexan-1-one
CID 2771860
2-(5-methylmorpholin-3-yl)cycloheptan-1-one
CID 116685230
2-[methyl(oxolan-3-yl)amino]cycloheptan-1-one
CID 82742633
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
CID 18738133
2-[(3-methylmorpholin-4-yl)methyl]cycloheptan-1-one
CID 62613023

Frequently Asked Questions

What is the IUPAC name of (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one?
The IUPAC name of (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one (CID 7241195) is (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one.
What is the SMILES notation for (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one?
The canonical SMILES for (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one is C[C@H]1C(=O)CCCCCCCCC[C@H]2[C@]1([NH+]1CCOCC1)CS2(=O)=O.
What is the InChIKey of (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one?
The InChIKey is SHVUHSCYXGXOEY-WDSOQIARSA-O. The full InChI is InChI=1S/C19H33NO4S/c1-16-17(21)9-7-5-3-2-4-6-8-10-18-19(16,15-25(18,22)23)20-11-13-24-14-12-20/h16,18H,2-15H2,1H3/p+1/t16-,18-,19-/m0/s1.
What are the key properties of (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one?
(1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one has a molecular weight of 372.55 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,13S)-2-methyl-1-morpholin-4-ium-4-yl-14,14-dioxo-14λ6-thiabicyclo[11.2.0]pentadecan-3-one is sourced from PubChem (CID 7241195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).