(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate

C14H20NO4+ — CID 755864

IUPAC(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate
SMILESCC(=O)Oc1c2c(c[n+](C)c1C)COC(C)(C)OC2
InChIInChI=1S/C14H20NO4/c1-9-13(19-10(2)16)12-8-18-14(3,4)17-7-11(12)6-15(9)5/h6H,7-8H2,1-5H3/q+1
InChIKeyIGXWUTRBFZLIEO-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.53
Rot. Bonds1

About (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate

(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate (PubChem CID 755864) has the molecular formula C14H20NO4+ and a molecular weight of 266.32 g/mol. Its IUPAC name is (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate.

Molecular Properties

Compound Name(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate
PubChem CID755864
Molecular FormulaC14H20NO4+
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate
SMILESCC(=O)Oc1c2c(c[n+](C)c1C)COC(C)(C)OC2
InChIInChI=1S/C14H20NO4/c1-9-13(19-10(2)16)12-8-18-14(3,4)17-7-11(12)6-15(9)5/h6H,7-8H2,1-5H3/q+1
InChIKeyIGXWUTRBFZLIEO-UHFFFAOYSA-N
XLogP1.53
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate?
The IUPAC name of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate (CID 755864) is (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate.
What is the SMILES notation for (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate?
The canonical SMILES for (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate is CC(=O)Oc1c2c(c[n+](C)c1C)COC(C)(C)OC2.
What is the InChIKey of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate?
The InChIKey is IGXWUTRBFZLIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO4/c1-9-13(19-10(2)16)12-8-18-14(3,4)17-7-11(12)6-15(9)5/h6H,7-8H2,1-5H3/q+1.
What are the key properties of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate?
(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate has a molecular weight of 266.32 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) acetate is sourced from PubChem (CID 755864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).