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

C16H25BrN2O4 — CID 127044473

IUPAC(7,8-dimethyl-3-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C16H25N2O4.BrH/c1-6-7-14-20-9-12-8-18(5)11(2)15(13(12)10-21-14)22-16(19)17(3)4;/h8,14H,6-7,9-10H2,1-5H3;1H/q+1;/p-1
InChIKeyPHJOGFDUFATYGH-UHFFFAOYSA-M
MW389.29 g/mol
LogP-0.94
Rot. Bonds3

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

(7,8-dimethyl-3-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044473) has the molecular formula C16H25BrN2O4 and a molecular weight of 389.29 g/mol. Its IUPAC name is (7,8-dimethyl-3-propyl-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-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127044473
Molecular FormulaC16H25BrN2O4
Molecular Weight389.29 g/mol
Exact Mass388.10
IUPAC Name(7,8-dimethyl-3-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C16H25N2O4.BrH/c1-6-7-14-20-9-12-8-18(5)11(2)15(13(12)10-21-14)22-16(19)17(3)4;/h8,14H,6-7,9-10H2,1-5H3;1H/q+1;/p-1
InChIKeyPHJOGFDUFATYGH-UHFFFAOYSA-M
XLogP-0.94
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 5-0.94
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 (7,8-dimethyl-3-propyl-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-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044473) is (7,8-dimethyl-3-propyl-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-propyl-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-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is CCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-].
What is the InChIKey of (7,8-dimethyl-3-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is PHJOGFDUFATYGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25N2O4.BrH/c1-6-7-14-20-9-12-8-18(5)11(2)15(13(12)10-21-14)22-16(19)17(3)4;/h8,14H,6-7,9-10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (7,8-dimethyl-3-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
(7,8-dimethyl-3-propyl-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 -0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-3-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 127044473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).