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

C15H23BrN2O4 — CID 127044472

IUPAC(3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C15H23N2O4.BrH/c1-6-13-19-8-11-7-17(5)10(2)14(12(11)9-20-13)21-15(18)16(3)4;/h7,13H,6,8-9H2,1-5H3;1H/q+1;/p-1
InChIKeyXMWUMIQOXMRTMW-UHFFFAOYSA-M
MW375.26 g/mol
LogP-1.33
Rot. Bonds2

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

(3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044472) has the molecular formula C15H23BrN2O4 and a molecular weight of 375.26 g/mol. Its IUPAC name is (3-ethyl-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(3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127044472
Molecular FormulaC15H23BrN2O4
Molecular Weight375.26 g/mol
Exact Mass374.08
IUPAC Name(3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C15H23N2O4.BrH/c1-6-13-19-8-11-7-17(5)10(2)14(12(11)9-20-13)21-15(18)16(3)4;/h7,13H,6,8-9H2,1-5H3;1H/q+1;/p-1
InChIKeyXMWUMIQOXMRTMW-UHFFFAOYSA-M
XLogP-1.33
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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-ethyl-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 (3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044472) is (3-ethyl-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 (3-ethyl-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 (3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is CCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-].
What is the InChIKey of (3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is XMWUMIQOXMRTMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23N2O4.BrH/c1-6-13-19-8-11-7-17(5)10(2)14(12(11)9-20-13)21-15(18)16(3)4;/h7,13H,6,8-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (3-ethyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
(3-ethyl-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 375.26 g/mol, XLogP of -1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-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 127044472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).