(7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide

C16H25BrN2O4 — CID 127044620

About (7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide

(7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044620) has the molecular formula C16H25BrN2O4 and a molecular weight of 389.29 g/mol. Its IUPAC name is (7,8-dimethyl-3-propan-2-yl-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-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
• PubChem CID: 127044620
• Molecular Formula: C16H25BrN2O4
• Molecular Weight: 389.29 g/mol
• Exact Mass: 388.10
• IUPAC Name: (7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
• SMILES: Cc1c(OC(=O)N(C)C)c2c(c[n+]1C)COC(C(C)C)OC2.[Br-]
• InChI: InChI=1S/C16H25N2O4.BrH/c1-10(2)15-20-8-12-7-18(6)11(3)14(13(12)9-21-15)22-16(19)17(4)5;/h7,10,15H,8-9H2,1-6H3;1H/q+1;/p-1
• InChIKey: OLHDLOJHIMFKEV-UHFFFAOYSA-M
• XLogP: -1.09
• TPSA: 51.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.29
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-3-propan-2-yl-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-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044620) is (7,8-dimethyl-3-propan-2-yl-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-3-propan-2-yl-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-3-propan-2-yl-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)C)OC2.[Br-].

What is the InChIKey of (7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?

The InChIKey is OLHDLOJHIMFKEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25N2O4.BrH/c1-10(2)15-20-8-12-7-18(6)11(3)14(13(12)9-21-15)22-16(19)17(4)5;/h7,10,15H,8-9H2,1-6H3;1H/q+1;/p-1.

What are the key properties of (7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?

(7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide has a molecular weight of 389.29 g/mol, XLogP of -1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7,8-dimethyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 127044620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).