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

C14H21BrN2O4 — CID 127043654

IUPAC(3,7,8-trimethyl-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)COC(C)OC2.[Br-]
InChIInChI=1S/C14H21N2O4.BrH/c1-9-13(20-14(17)15(3)4)12-8-19-10(2)18-7-11(12)6-16(9)5;/h6,10H,7-8H2,1-5H3;1H/q+1;/p-1
InChIKeyXXONGMZMOSDXIW-UHFFFAOYSA-M
MW361.24 g/mol
LogP-1.72
Rot. Bonds1

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

(3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127043654) has the molecular formula C14H21BrN2O4 and a molecular weight of 361.24 g/mol. Its IUPAC name is (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127043654
Molecular FormulaC14H21BrN2O4
Molecular Weight361.24 g/mol
Exact Mass360.07
IUPAC Name(3,7,8-trimethyl-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)COC(C)OC2.[Br-]
InChIInChI=1S/C14H21N2O4.BrH/c1-9-13(20-14(17)15(3)4)12-8-19-10(2)18-7-11(12)6-16(9)5;/h6,10H,7-8H2,1-5H3;1H/q+1;/p-1
InChIKeyXXONGMZMOSDXIW-UHFFFAOYSA-M
XLogP-1.72
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 5-1.72
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 (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127043654) is (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (3,7,8-trimethyl-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)COC(C)OC2.[Br-].
What is the InChIKey of (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is XXONGMZMOSDXIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2O4.BrH/c1-9-13(20-14(17)15(3)4)12-8-19-10(2)18-7-11(12)6-16(9)5;/h6,10H,7-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
(3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide has a molecular weight of 361.24 g/mol, XLogP of -1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 127043654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).