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

C20H33BrN2O4 — CID 127044621

IUPAC(3-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C20H33N2O4.BrH/c1-6-7-8-9-10-11-18-24-13-16-12-22(5)15(2)19(17(16)14-25-18)26-20(23)21(3)4;/h12,18H,6-11,13-14H2,1-5H3;1H/q+1;/p-1
InChIKeyDUEKVISQHAGTMD-UHFFFAOYSA-M
MW445.40 g/mol
LogP0.62
Rot. Bonds7

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

(3-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044621) has the molecular formula C20H33BrN2O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (3-heptyl-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-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127044621
Molecular FormulaC20H33BrN2O4
Molecular Weight445.40 g/mol
Exact Mass444.16
IUPAC Name(3-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C20H33N2O4.BrH/c1-6-7-8-9-10-11-18-24-13-16-12-22(5)15(2)19(17(16)14-25-18)26-20(23)21(3)4;/h12,18H,6-11,13-14H2,1-5H3;1H/q+1;/p-1
InChIKeyDUEKVISQHAGTMD-UHFFFAOYSA-M
XLogP0.62
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-heptyl-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-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044621) is (3-heptyl-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-heptyl-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-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is CCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-].
What is the InChIKey of (3-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is DUEKVISQHAGTMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H33N2O4.BrH/c1-6-7-8-9-10-11-18-24-13-16-12-22(5)15(2)19(17(16)14-25-18)26-20(23)21(3)4;/h12,18H,6-11,13-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (3-heptyl-7,8-dimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
(3-heptyl-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 445.40 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptyl-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 127044621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).