2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium

C21H34N3O8S+ — CID 169316363

IUPAC2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium
SMILESCC1(C)COC(=O)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H33N3O8S/c1-21(2)14-31-16(26)6-7-17(27)33-13-10-22-15(25)8-9-23-19(28)18(21)32-20(29)30-12-11-24(3,4)5/h6-7,18H,8-14H2,1-5H3,(H-,22,23,25,28)/p+1/b7-6+/t18-/m0/s1
InChIKeyXSVUIIIUSXNMRT-DKFQHHCZSA-O
MW488.58 g/mol
LogP0.24
Rot. Bonds4

About 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium

2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium (PubChem CID 169316363) has the molecular formula C21H34N3O8S+ and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium
PubChem CID169316363
Molecular FormulaC21H34N3O8S+
Molecular Weight488.58 g/mol
Exact Mass488.21
IUPAC Name2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium
SMILESCC1(C)COC(=O)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H33N3O8S/c1-21(2)14-31-16(26)6-7-17(27)33-13-10-22-15(25)8-9-23-19(28)18(21)32-20(29)30-12-11-24(3,4)5/h6-7,18H,8-14H2,1-5H3,(H-,22,23,25,28)/p+1/b7-6+/t18-/m0/s1
InChIKeyXSVUIIIUSXNMRT-DKFQHHCZSA-O
XLogP0.24
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium?
The IUPAC name of 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium (CID 169316363) is 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium is CC1(C)COC(=O)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium?
The InChIKey is XSVUIIIUSXNMRT-DKFQHHCZSA-O. The full InChI is InChI=1S/C21H33N3O8S/c1-21(2)14-31-16(26)6-7-17(27)33-13-10-22-15(25)8-9-23-19(28)18(21)32-20(29)30-12-11-24(3,4)5/h6-7,18H,8-14H2,1-5H3,(H-,22,23,25,28)/p+1/b7-6+/t18-/m0/s1.
What are the key properties of 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium?
2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium has a molecular weight of 488.58 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl]oxycarbonyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 169316363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).