[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate

C27H40N3O5S+ — CID 177225999

IUPAC[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
SMILESCCCCCCOC(=O)OC(c1ccccc1)[N+]1(O)CCC=C(c2nsnc2OCCCCCC)C1
InChIInChI=1S/C27H40N3O5S/c1-3-5-7-12-19-33-25-24(28-36-29-25)23-17-14-18-30(32,21-23)26(22-15-10-9-11-16-22)35-27(31)34-20-13-8-6-4-2/h9-11,15-17,26,32H,3-8,12-14,18-21H2,1-2H3/q+1
InChIKeyJVDZIQXQEVXWQD-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.92
Rot. Bonds15

About [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate

[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate (PubChem CID 177225999) has the molecular formula C27H40N3O5S+ and a molecular weight of 518.70 g/mol. Its IUPAC name is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate.

Molecular Properties

Compound Name[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
PubChem CID177225999
Molecular FormulaC27H40N3O5S+
Molecular Weight518.70 g/mol
Exact Mass518.27
IUPAC Name[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
SMILESCCCCCCOC(=O)OC(c1ccccc1)[N+]1(O)CCC=C(c2nsnc2OCCCCCC)C1
InChIInChI=1S/C27H40N3O5S/c1-3-5-7-12-19-33-25-24(28-36-29-25)23-17-14-18-30(32,21-23)26(22-15-10-9-11-16-22)35-27(31)34-20-13-8-6-4-2/h9-11,15-17,26,32H,3-8,12-14,18-21H2,1-2H3/q+1
InChIKeyJVDZIQXQEVXWQD-UHFFFAOYSA-N
XLogP6.92
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.92
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'}

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Related Compounds

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
[[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
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 2-methylpropanoate
CID 172566800
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
1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate
CID 177226212
[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide
CID 172566772
[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

Frequently Asked Questions

What is the IUPAC name of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate?
The IUPAC name of [[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) is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate.
What is the SMILES notation for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate?
The canonical SMILES for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate is CCCCCCOC(=O)OC(c1ccccc1)[N+]1(O)CCC=C(c2nsnc2OCCCCCC)C1.
What is the InChIKey of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate?
The InChIKey is JVDZIQXQEVXWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N3O5S/c1-3-5-7-12-19-33-25-24(28-36-29-25)23-17-14-18-30(32,21-23)26(22-15-10-9-11-16-22)35-27(31)34-20-13-8-6-4-2/h9-11,15-17,26,32H,3-8,12-14,18-21H2,1-2H3/q+1.
What are the key properties of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate?
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate has a molecular weight of 518.70 g/mol, XLogP of 6.92, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate is sourced from PubChem (CID 177225999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).