butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol

C29H48N3O5S+ — CID 177224660

IUPACbutyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol
SMILESCC.CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)OCCCC)c2ccccc2)C1.CO
InChIInChI=1S/C26H38N3O4S.C2H6.CH4O/c1-4-6-8-12-19-31-24-23(27-34-28-24)22-16-13-17-29(3,20-22)25(21-14-10-9-11-15-21)33-26(30)32-18-7-5-2;2*1-2/h9-11,14-16,25H,4-8,12-13,17-20H2,1-3H3;1-2H3;2H,1H3/q+1;;
InChIKeyMUMVSIMNPBTSDS-UHFFFAOYSA-N
MW550.79 g/mol
LogP7.02
Rot. Bonds13

About butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol

butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol (PubChem CID 177224660) has the molecular formula C29H48N3O5S+ and a molecular weight of 550.79 g/mol. Its IUPAC name is butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol.

Molecular Properties

Compound Namebutyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol
PubChem CID177224660
Molecular FormulaC29H48N3O5S+
Molecular Weight550.79 g/mol
Exact Mass550.33
IUPAC Namebutyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol
SMILESCC.CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)OCCCC)c2ccccc2)C1.CO
InChIInChI=1S/C26H38N3O4S.C2H6.CH4O/c1-4-6-8-12-19-31-24-23(27-34-28-24)22-16-13-17-29(3,20-22)25(21-14-10-9-11-15-21)33-26(30)32-18-7-5-2;2*1-2/h9-11,14-16,25H,4-8,12-13,17-20H2,1-3H3;1-2H3;2H,1H3/q+1;;
InChIKeyMUMVSIMNPBTSDS-UHFFFAOYSA-N
XLogP7.02
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol with MolForge

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Related Compounds

[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
CID 177225999
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate
CID 177226178
butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide
CID 172566970
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl propyl carbonate;methoxymethane
CID 177225638
[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-phenylethyl] hexadecanoate iodide
CID 172566984
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate
CID 172566800
tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate
CID 177224895
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate
CID 177224764
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl propan-2-yl carbonate;methoxymethane
CID 177225985
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate
CID 172567652
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl 3-methylbutanoate iodide
CID 172566949
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
CID 172567387

Frequently Asked Questions

What is the IUPAC name of butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol?
The IUPAC name of butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol (CID 177224660) is butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol.
What is the SMILES notation for butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol?
The canonical SMILES for butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol is CC.CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)OCCCC)c2ccccc2)C1.CO.
What is the InChIKey of butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol?
The InChIKey is MUMVSIMNPBTSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N3O4S.C2H6.CH4O/c1-4-6-8-12-19-31-24-23(27-34-28-24)22-16-13-17-29(3,20-22)25(21-14-10-9-11-15-21)33-26(30)32-18-7-5-2;2*1-2/h9-11,14-16,25H,4-8,12-13,17-20H2,1-3H3;1-2H3;2H,1H3/q+1;;.
What are the key properties of butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol?
butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol has a molecular weight of 550.79 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol is sourced from PubChem (CID 177224660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).