[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

C38H62IN3O3S — CID 172566984

IUPAC[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
SMILESCCCCCCCCCCCCCCCC(=O)OC(Cc1ccccc1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
InChIInChI=1S/C38H62N3O3S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-22-28-36(42)44-35(31-33-25-20-19-21-26-33)41(3)29-24-27-34(32-41)37-38(40-45-39-37)43-30-23-9-7-5-2;/h19-21,25-27,35H,4-18,22-24,28-32H2,1-3H3;1H/q+1;/p-1
InChIKeyNDXZTJNLOVLUNK-UHFFFAOYSA-M
MW767.90 g/mol
LogP7.33
Rot. Bonds25

About [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

[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 (PubChem CID 172566984) has the molecular formula C38H62IN3O3S and a molecular weight of 767.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172566984
Molecular FormulaC38H62IN3O3S
Molecular Weight767.90 g/mol
Exact Mass767.36
IUPAC Name[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
SMILESCCCCCCCCCCCCCCCC(=O)OC(Cc1ccccc1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
InChIInChI=1S/C38H62N3O3S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-22-28-36(42)44-35(31-33-25-20-19-21-26-33)41(3)29-24-27-34(32-41)37-38(40-45-39-37)43-30-23-9-7-5-2;/h19-21,25-27,35H,4-18,22-24,28-32H2,1-3H3;1H/q+1;/p-1
InChIKeyNDXZTJNLOVLUNK-UHFFFAOYSA-M
XLogP7.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.90
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCCC(=O)OC(Cc1ccccc1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-].
What is the InChIKey of [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?
The InChIKey is NDXZTJNLOVLUNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H62N3O3S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-22-28-36(42)44-35(31-33-25-20-19-21-26-33)41(3)29-24-27-34(32-41)37-38(40-45-39-37)43-30-23-9-7-5-2;/h19-21,25-27,35H,4-18,22-24,28-32H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [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?
[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 has a molecular weight of 767.90 g/mol, XLogP of 7.33, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172566984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).