[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate

C35H57N4O3S+ — CID 177226178

IUPAC[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate
SMILESCCCCCCCCCCCCCNC(=O)OC(c1ccccc1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
InChIInChI=1S/C35H56N4O3S/c1-4-6-8-10-11-12-13-14-15-16-20-26-36-35(40)42-34(30-23-18-17-19-24-30)39(3)27-22-25-31(29-39)32-33(38-43-37-32)41-28-21-9-7-5-2/h17-19,23-25,34H,4-16,20-22,26-29H2,1-3H3/p+1
InChIKeyXPZMZSZZHJNDCT-UHFFFAOYSA-O
MW613.93 g/mol
LogP9.47
Rot. Bonds22

About [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate

[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate (PubChem CID 177226178) has the molecular formula C35H57N4O3S+ and a molecular weight of 613.93 g/mol. Its IUPAC name is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate.

Molecular Properties

Compound Name[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate
PubChem CID177226178
Molecular FormulaC35H57N4O3S+
Molecular Weight613.93 g/mol
Exact Mass613.41
IUPAC Name[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate
SMILESCCCCCCCCCCCCCNC(=O)OC(c1ccccc1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
InChIInChI=1S/C35H56N4O3S/c1-4-6-8-10-11-12-13-14-15-16-20-26-36-35(40)42-34(30-23-18-17-19-24-30)39(3)27-22-25-31(29-39)32-33(38-43-37-32)41-28-21-9-7-5-2/h17-19,23-25,34H,4-16,20-22,26-29H2,1-3H3/p+1
InChIKeyXPZMZSZZHJNDCT-UHFFFAOYSA-O
XLogP9.47
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.93
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
CID 177225999
[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 carbonochloridate
CID 177224764
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]decyl propan-2-yl carbonate;methoxymethane
CID 177225985
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
[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
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
[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
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide
CID 172566852

Frequently Asked Questions

What is the IUPAC name of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate?
The IUPAC name of [[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) is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate.
What is the SMILES notation for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate?
The canonical SMILES for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate is CCCCCCCCCCCCCNC(=O)OC(c1ccccc1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.
What is the InChIKey of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate?
The InChIKey is XPZMZSZZHJNDCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H56N4O3S/c1-4-6-8-10-11-12-13-14-15-16-20-26-36-35(40)42-34(30-23-18-17-19-24-30)39(3)27-22-25-31(29-39)32-33(38-43-37-32)41-28-21-9-7-5-2/h17-19,23-25,34H,4-16,20-22,26-29H2,1-3H3/p+1.
What are the key properties of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate?
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate has a molecular weight of 613.93 g/mol, XLogP of 9.47, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate is sourced from PubChem (CID 177226178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).