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

C15H23BrN2O4 — CID 127044471

IUPAC(3,3,7,8-tetramethyl-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)(C)OC2.[Br-]
InChIInChI=1S/C15H23N2O4.BrH/c1-10-13(21-14(18)16(4)5)12-9-20-15(2,3)19-8-11(12)7-17(10)6;/h7H,8-9H2,1-6H3;1H/q+1;/p-1
InChIKeyVNVYSHREEYTISA-UHFFFAOYSA-M
MW375.26 g/mol
LogP-1.33
Rot. Bonds1

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

(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044471) has the molecular formula C15H23BrN2O4 and a molecular weight of 375.26 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) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127044471
Molecular FormulaC15H23BrN2O4
Molecular Weight375.26 g/mol
Exact Mass374.08
IUPAC Name(3,3,7,8-tetramethyl-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)(C)OC2.[Br-]
InChIInChI=1S/C15H23N2O4.BrH/c1-10-13(21-14(18)16(4)5)12-9-20-15(2,3)19-8-11(12)7-17(10)6;/h7H,8-9H2,1-6H3;1H/q+1;/p-1
InChIKeyVNVYSHREEYTISA-UHFFFAOYSA-M
XLogP-1.33
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 5-1.33
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) N,N-dimethylcarbamate bromide?
The IUPAC name of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044471) is (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (3,3,7,8-tetramethyl-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)(C)OC2.[Br-].
What is the InChIKey of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is VNVYSHREEYTISA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23N2O4.BrH/c1-10-13(21-14(18)16(4)5)12-9-20-15(2,3)19-8-11(12)7-17(10)6;/h7H,8-9H2,1-6H3;1H/q+1;/p-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) N,N-dimethylcarbamate bromide?
(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide has a molecular weight of 375.26 g/mol, XLogP of -1.33, 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) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 127044471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).