[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide

C35H62IN3O3S — CID 172567387

IUPAC[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
SMILESCCCCCCCCCCCCCCCC(=O)OC(C1CCC1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
InChIInChI=1S/C35H62N3O3S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-26-32(39)41-35(30-23-21-24-30)38(3)27-22-25-31(29-38)33-34(37-42-36-33)40-28-20-9-7-5-2;/h25,30,35H,4-24,26-29H2,1-3H3;1H/q+1;/p-1
InChIKeyZCWWLGBRZNMQCM-UHFFFAOYSA-M
MW731.87 g/mol
LogP6.89
Rot. Bonds24

About [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide

[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide (PubChem CID 172567387) has the molecular formula C35H62IN3O3S and a molecular weight of 731.87 g/mol. Its IUPAC name is [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide.

Molecular Properties

Compound Name[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
PubChem CID172567387
Molecular FormulaC35H62IN3O3S
Molecular Weight731.87 g/mol
Exact Mass731.36
IUPAC Name[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
SMILESCCCCCCCCCCCCCCCC(=O)OC(C1CCC1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
InChIInChI=1S/C35H62N3O3S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-26-32(39)41-35(30-23-21-24-30)38(3)27-22-25-31(29-38)33-34(37-42-36-33)40-28-20-9-7-5-2;/h25,30,35H,4-24,26-29H2,1-3H3;1H/q+1;/p-1
InChIKeyZCWWLGBRZNMQCM-UHFFFAOYSA-M
XLogP6.89
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.87
LogP ≤ 56.89
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 [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide?
The IUPAC name of [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) is [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide.
What is the SMILES notation for [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide?
The canonical SMILES for [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide is CCCCCCCCCCCCCCCC(=O)OC(C1CCC1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-].
What is the InChIKey of [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide?
The InChIKey is ZCWWLGBRZNMQCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H62N3O3S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-26-32(39)41-35(30-23-21-24-30)38(3)27-22-25-31(29-38)33-34(37-42-36-33)40-28-20-9-7-5-2;/h25,30,35H,4-24,26-29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide?
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide has a molecular weight of 731.87 g/mol, XLogP of 6.89, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide is sourced from PubChem (CID 172567387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).