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

C₁₇H₂₇BrN₂O₄ — CID 127044474

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

(3-tert-butyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044474) has the molecular formula C₁₇H₂₇BrN₂O₄ and a molecular weight of 403.32 g/mol. Its IUPAC name is (3-tert-butyl-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-tert-butyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
• PubChem CID: 127044474
• Molecular Formula: C₁₇H₂₇BrN₂O₄
• Molecular Weight: 403.32 g/mol
• Exact Mass: 402.12
• IUPAC Name: (3-tert-butyl-7,8-dimethyl-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)C)OC2.[Br-]
• InChI: InChI=1S/C17H27N2O4.BrH/c1-11-14(23-16(20)18(5)6)13-10-22-15(17(2,3)4)21-9-12(13)8-19(11)7;/h8,15H,9-10H2,1-7H3;1H/q+1;/p-1
• InChIKey: MQBKTBSRSRNTJO-UHFFFAOYSA-M
• XLogP: -0.70
• TPSA: 51.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.32
LogP ≤ 5	-0.70
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 (3-tert-butyl-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-tert-butyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044474) is (3-tert-butyl-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-tert-butyl-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-tert-butyl-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)COC(C(C)(C)C)OC2.[Br-].

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

The InChIKey is MQBKTBSRSRNTJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27N2O4.BrH/c1-11-14(23-16(20)18(5)6)13-10-22-15(17(2,3)4)21-9-12(13)8-19(11)7;/h8,15H,9-10H2,1-7H3;1H/q+1;/p-1.

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

(3-tert-butyl-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 403.32 g/mol, XLogP of -0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-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 127044474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127044474 — identifiers, structure, computed properties (public domain)

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