bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid

C34H56N6O4S2 — CID 173264392

IUPACbis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid
SMILESCCCCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C16H27N3S.C2H2O4/c2*1-3-4-5-6-7-8-11-15-16(18-20-17-15)14-10-9-12-19(2)13-14;3-1(4)2(5)6/h2*10H,3-9,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOBKRAJCYJDBNNP-UHFFFAOYSA-N
MW676.99 g/mol
LogP7.48
Rot. Bonds16

About bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid

bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid (PubChem CID 173264392) has the molecular formula C34H56N6O4S2 and a molecular weight of 676.99 g/mol. Its IUPAC name is bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid.

Molecular Properties

Compound Namebis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid
PubChem CID173264392
Molecular FormulaC34H56N6O4S2
Molecular Weight676.99 g/mol
Exact Mass676.38
IUPAC Namebis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid
SMILESCCCCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C16H27N3S.C2H2O4/c2*1-3-4-5-6-7-8-11-15-16(18-20-17-15)14-10-9-12-19(2)13-14;3-1(4)2(5)6/h2*10H,3-9,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOBKRAJCYJDBNNP-UHFFFAOYSA-N
XLogP7.48
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid?
The IUPAC name of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid (CID 173264392) is bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid.
What is the SMILES notation for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid?
The canonical SMILES for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid is CCCCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid?
The InChIKey is OBKRAJCYJDBNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H27N3S.C2H2O4/c2*1-3-4-5-6-7-8-11-15-16(18-20-17-15)14-10-9-12-19(2)13-14;3-1(4)2(5)6/h2*10H,3-9,11-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid?
bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid has a molecular weight of 676.99 g/mol, XLogP of 7.48, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octyl-1,2,5-thiadiazole);oxalic acid is sourced from PubChem (CID 173264392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).