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

C21H35BrN2O4 — CID 127044622

IUPAC(7,8-dimethyl-3-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C21H35N2O4.BrH/c1-6-7-8-9-10-11-12-19-25-14-17-13-23(5)16(2)20(18(17)15-26-19)27-21(24)22(3)4;/h13,19H,6-12,14-15H2,1-5H3;1H/q+1;/p-1
InChIKeyGFFIMABVDTTYPO-UHFFFAOYSA-M
MW459.43 g/mol
LogP1.01
Rot. Bonds8

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

(7,8-dimethyl-3-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044622) has the molecular formula C21H35BrN2O4 and a molecular weight of 459.43 g/mol. Its IUPAC name is (7,8-dimethyl-3-octyl-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-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127044622
Molecular FormulaC21H35BrN2O4
Molecular Weight459.43 g/mol
Exact Mass458.18
IUPAC Name(7,8-dimethyl-3-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C21H35N2O4.BrH/c1-6-7-8-9-10-11-12-19-25-14-17-13-23(5)16(2)20(18(17)15-26-19)27-21(24)22(3)4;/h13,19H,6-12,14-15H2,1-5H3;1H/q+1;/p-1
InChIKeyGFFIMABVDTTYPO-UHFFFAOYSA-M
XLogP1.01
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.01
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 (7,8-dimethyl-3-octyl-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-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044622) is (7,8-dimethyl-3-octyl-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-octyl-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-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is CCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-].
What is the InChIKey of (7,8-dimethyl-3-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is GFFIMABVDTTYPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H35N2O4.BrH/c1-6-7-8-9-10-11-12-19-25-14-17-13-23(5)16(2)20(18(17)15-26-19)27-21(24)22(3)4;/h13,19H,6-12,14-15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (7,8-dimethyl-3-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
(7,8-dimethyl-3-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide has a molecular weight of 459.43 g/mol, XLogP of 1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-3-octyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 127044622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).