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

C30H44N6O4S2 — CID 173264591

IUPACbis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid
SMILESC=CCCCCc1nsnc1C1=CCCN(C)C1.C=CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C14H21N3S.C2H2O4/c2*1-3-4-5-6-9-13-14(16-18-15-13)12-8-7-10-17(2)11-12;3-1(4)2(5)6/h2*3,8H,1,4-7,9-11H2,2H3;(H,3,4)(H,5,6)
InChIKeyPYVKNDHBOQBIBX-UHFFFAOYSA-N
MW616.85 g/mol
LogP5.47
Rot. Bonds12

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

bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid (PubChem CID 173264591) has the molecular formula C30H44N6O4S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid.

Molecular Properties

Compound Namebis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid
PubChem CID173264591
Molecular FormulaC30H44N6O4S2
Molecular Weight616.85 g/mol
Exact Mass616.29
IUPAC Namebis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid
SMILESC=CCCCCc1nsnc1C1=CCCN(C)C1.C=CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C14H21N3S.C2H2O4/c2*1-3-4-5-6-9-13-14(16-18-15-13)12-8-7-10-17(2)11-12;3-1(4)2(5)6/h2*3,8H,1,4-7,9-11H2,2H3;(H,3,4)(H,5,6)
InChIKeyPYVKNDHBOQBIBX-UHFFFAOYSA-N
XLogP5.47
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 55.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
The IUPAC name of bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid (CID 173264591) is bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid.
What is the SMILES notation for bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
The canonical SMILES for bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid is C=CCCCCc1nsnc1C1=CCCN(C)C1.C=CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
The InChIKey is PYVKNDHBOQBIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H21N3S.C2H2O4/c2*1-3-4-5-6-9-13-14(16-18-15-13)12-8-7-10-17(2)11-12;3-1(4)2(5)6/h2*3,8H,1,4-7,9-11H2,2H3;(H,3,4)(H,5,6).
What are the key properties of bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid?
bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid has a molecular weight of 616.85 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hex-5-enyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole);oxalic acid is sourced from PubChem (CID 173264591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).