bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium

C19H19BrNO4S2+ — CID 142292526

IUPACbromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium
SMILESCBr.C[n+]1ccc(-c2sc(-c3scc4c3OCCO4)c3c2OCCO3)cc1
InChIInChI=1S/C18H16NO4S2.CH3Br/c1-19-4-2-11(3-5-19)16-14-15(23-9-8-22-14)18(25-16)17-13-12(10-24-17)20-6-7-21-13;1-2/h2-5,10H,6-9H2,1H3;1H3/q+1;
InChIKeyDOGSDWVJVMAWEE-UHFFFAOYSA-N
MW469.40 g/mol
LogP4.52
Rot. Bonds2

About bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium

bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium (PubChem CID 142292526) has the molecular formula C19H19BrNO4S2+ and a molecular weight of 469.40 g/mol. Its IUPAC name is bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Namebromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium
PubChem CID142292526
Molecular FormulaC19H19BrNO4S2+
Molecular Weight469.40 g/mol
Exact Mass467.99
IUPAC Namebromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium
SMILESCBr.C[n+]1ccc(-c2sc(-c3scc4c3OCCO4)c3c2OCCO3)cc1
InChIInChI=1S/C18H16NO4S2.CH3Br/c1-19-4-2-11(3-5-19)16-14-15(23-9-8-22-14)18(25-16)17-13-12(10-24-17)20-6-7-21-13;1-2/h2-5,10H,6-9H2,1H3;1H3/q+1;
InChIKeyDOGSDWVJVMAWEE-UHFFFAOYSA-N
XLogP4.52
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]aniline
CID 67470058
6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171060555
5-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7-(7-ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 129214313
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-5-[5-[5-[5-[5-(2-methylbutan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 129214308
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867
7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-5-propan-2-ylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 147519853
5,7-bis(4-methylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102336686
5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-d]pyridazine-1,4-dione
CID 101480670
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101073016
[6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate
CID 164725139
5-[5-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pentyl-triethoxysilane
CID 102520742

Frequently Asked Questions

What is the IUPAC name of bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium?
The IUPAC name of bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium (CID 142292526) is bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium?
The canonical SMILES for bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium is CBr.C[n+]1ccc(-c2sc(-c3scc4c3OCCO4)c3c2OCCO3)cc1.
What is the InChIKey of bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium?
The InChIKey is DOGSDWVJVMAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO4S2.CH3Br/c1-19-4-2-11(3-5-19)16-14-15(23-9-8-22-14)18(25-16)17-13-12(10-24-17)20-6-7-21-13;1-2/h2-5,10H,6-9H2,1H3;1H3/q+1;.
What are the key properties of bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium?
bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium has a molecular weight of 469.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 142292526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).