(7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide

C13H19BrN2O4 — CID 127044293

IUPAC(7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCc1c(OC(=O)N(C)C)c2c(c[n+]1C)COCOC2.[Br-]
InChIInChI=1S/C13H19N2O4.BrH/c1-9-12(19-13(16)14(2)3)11-7-18-8-17-6-10(11)5-15(9)4;/h5H,6-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCYXISUJXQGQQJF-UHFFFAOYSA-M
MW347.21 g/mol
LogP-2.11
Rot. Bonds1

About (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide

(7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044293) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127044293
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Name(7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCc1c(OC(=O)N(C)C)c2c(c[n+]1C)COCOC2.[Br-]
InChIInChI=1S/C13H19N2O4.BrH/c1-9-12(19-13(16)14(2)3)11-7-18-8-17-6-10(11)5-15(9)4;/h5H,6-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCYXISUJXQGQQJF-UHFFFAOYSA-M
XLogP-2.11
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 5-2.11
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 (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044293) is (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is Cc1c(OC(=O)N(C)C)c2c(c[n+]1C)COCOC2.[Br-].
What is the InChIKey of (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is CYXISUJXQGQQJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O4.BrH/c1-9-12(19-13(16)14(2)3)11-7-18-8-17-6-10(11)5-15(9)4;/h5H,6-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
(7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide has a molecular weight of 347.21 g/mol, XLogP of -2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 127044293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).