[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

C20H28ClN5O4S — CID 88817294

IUPAC[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCCCCCCOc1nnc([N+]2([O-])CN(CCCCl)CC2OC(=O)c2cccnc2)s1
InChIInChI=1S/C20H28ClN5O4S/c1-2-3-4-5-12-29-20-24-23-19(31-20)26(28)15-25(11-7-9-21)14-17(26)30-18(27)16-8-6-10-22-13-16/h6,8,10,13,17H,2-5,7,9,11-12,14-15H2,1H3
InChIKeyGEMQFHUVSPTTGS-UHFFFAOYSA-N
MW470.00 g/mol
LogP3.78
Rot. Bonds12

About [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (PubChem CID 88817294) has the molecular formula C20H28ClN5O4S and a molecular weight of 470.00 g/mol. Its IUPAC name is [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
PubChem CID88817294
Molecular FormulaC20H28ClN5O4S
Molecular Weight470.00 g/mol
Exact Mass469.16
IUPAC Name[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCCCCCCOc1nnc([N+]2([O-])CN(CCCCl)CC2OC(=O)c2cccnc2)s1
InChIInChI=1S/C20H28ClN5O4S/c1-2-3-4-5-12-29-20-24-23-19(31-20)26(28)15-25(11-7-9-21)14-17(26)30-18(27)16-8-6-10-22-13-16/h6,8,10,13,17H,2-5,7,9,11-12,14-15H2,1H3
InChIKeyGEMQFHUVSPTTGS-UHFFFAOYSA-N
XLogP3.78
TPSA100.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21425741
[1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88824865
[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21414459
[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21413286
heptyl pyridine-3-carboxylate
CID 531638
[(3R)-1-methylpyrrolidin-3-yl] pyridine-3-carboxylate
CID 152529548
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588
[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
CID 101147347
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602
dodecanoyl pyridine-3-carboxylate
CID 23450156

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (CID 88817294) is [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is CCCCCCOc1nnc([N+]2([O-])CN(CCCCl)CC2OC(=O)c2cccnc2)s1.
What is the InChIKey of [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The InChIKey is GEMQFHUVSPTTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O4S/c1-2-3-4-5-12-29-20-24-23-19(31-20)26(28)15-25(11-7-9-21)14-17(26)30-18(27)16-8-6-10-22-13-16/h6,8,10,13,17H,2-5,7,9,11-12,14-15H2,1H3.
What are the key properties of [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate has a molecular weight of 470.00 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 88817294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).