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

C32H52N6O4S2 — CID 173264612

IUPACbis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid
SMILESCCCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C15H25N3S.C2H2O4/c2*1-3-4-5-6-7-10-14-15(17-19-16-14)13-9-8-11-18(2)12-13;3-1(4)2(5)6/h2*9H,3-8,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKLENFRLZOYXIPU-UHFFFAOYSA-N
MW648.94 g/mol
LogP6.70
Rot. Bonds14

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

bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid (PubChem CID 173264612) has the molecular formula C32H52N6O4S2 and a molecular weight of 648.94 g/mol. Its IUPAC name is bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid.

Molecular Properties

Compound Namebis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid
PubChem CID173264612
Molecular FormulaC32H52N6O4S2
Molecular Weight648.94 g/mol
Exact Mass648.35
IUPAC Namebis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid
SMILESCCCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C15H25N3S.C2H2O4/c2*1-3-4-5-6-7-10-14-15(17-19-16-14)13-9-8-11-18(2)12-13;3-1(4)2(5)6/h2*9H,3-8,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKLENFRLZOYXIPU-UHFFFAOYSA-N
XLogP6.70
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 56.70
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-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
The IUPAC name of bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid (CID 173264612) is bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid.
What is the SMILES notation for bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
The canonical SMILES for bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid is CCCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
The InChIKey is KLENFRLZOYXIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H25N3S.C2H2O4/c2*1-3-4-5-6-7-10-14-15(17-19-16-14)13-9-8-11-18(2)12-13;3-1(4)2(5)6/h2*9H,3-8,10-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid has a molecular weight of 648.94 g/mol, XLogP of 6.70, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-heptyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid is sourced from PubChem (CID 173264612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).