(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

IUPAC(3-tert-butyl-7,8-dimethyl-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)(C)C)OC2.[Br-]
InChIInChI=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
InChIKeyMQBKTBSRSRNTJO-UHFFFAOYSA-M
MW403.32 g/mol
LogP-0.70
Rot. Bonds1

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 CID127044474
Molecular FormulaC17H27BrN2O4
Molecular Weight403.32 g/mol
Exact Mass402.12
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
SMILESCc1c(OC(=O)N(C)C)c2c(c[n+]1C)COC(C(C)(C)C)OC2.[Br-]
InChIInChI=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
InChIKeyMQBKTBSRSRNTJO-UHFFFAOYSA-M
XLogP-0.70
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 5-0.70
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-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).