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

C31H56IN3O3S — CID 172566844

IUPAC1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate iodide
SMILESCCCCCCCCCCCC(OC(=O)CC(C)C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
InChIInChI=1S/C31H56N3O3S.HI/c1-6-8-10-12-13-14-15-16-17-21-28(37-29(35)24-26(3)4)34(5)22-19-20-27(25-34)30-31(33-38-32-30)36-23-18-11-9-7-2;/h20,26,28H,6-19,21-25H2,1-5H3;1H/q+1;/p-1
InChIKeyGZGIXZWXPQYWDO-UHFFFAOYSA-M
MW677.78 g/mol
LogP5.57
Rot. Bonds21

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

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate iodide (PubChem CID 172566844) has the molecular formula C31H56IN3O3S and a molecular weight of 677.78 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]dodecyl 3-methylbutanoate iodide.

Molecular Properties

Compound Name1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate iodide
PubChem CID172566844
Molecular FormulaC31H56IN3O3S
Molecular Weight677.78 g/mol
Exact Mass677.31
IUPAC Name1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate iodide
SMILESCCCCCCCCCCCC(OC(=O)CC(C)C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
InChIInChI=1S/C31H56N3O3S.HI/c1-6-8-10-12-13-14-15-16-17-21-28(37-29(35)24-26(3)4)34(5)22-19-20-27(25-34)30-31(33-38-32-30)36-23-18-11-9-7-2;/h20,26,28H,6-19,21-25H2,1-5H3;1H/q+1;/p-1
InChIKeyGZGIXZWXPQYWDO-UHFFFAOYSA-M
XLogP5.57
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 55.57
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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Related Compounds

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 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-[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
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] hexadecanoate iodide
CID 172567387
[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
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
6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate
CID 177097995
[[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 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate 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]dodecyl 3-methylbutanoate iodide (CID 172566844) is 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate 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]dodecyl 3-methylbutanoate 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]dodecyl 3-methylbutanoate iodide is CCCCCCCCCCCC(OC(=O)CC(C)C)[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]dodecyl 3-methylbutanoate iodide?
The InChIKey is GZGIXZWXPQYWDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H56N3O3S.HI/c1-6-8-10-12-13-14-15-16-17-21-28(37-29(35)24-26(3)4)34(5)22-19-20-27(25-34)30-31(33-38-32-30)36-23-18-11-9-7-2;/h20,26,28H,6-19,21-25H2,1-5H3;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]dodecyl 3-methylbutanoate iodide?
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate iodide has a molecular weight of 677.78 g/mol, XLogP of 5.57, 21 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]dodecyl 3-methylbutanoate iodide is sourced from PubChem (CID 172566844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).