3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine

C31H62N4S — CID 10229887

IUPAC3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(NCCCCCCCCCC)ns1
InChIInChI=1S/C31H62N4S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-35(3)31-33-30(34-36-31)32-28-26-24-22-13-11-9-7-5-2/h4-29H2,1-3H3,(H,32,34)
InChIKeyRNDMENAZWNBQLE-UHFFFAOYSA-N
MW522.93 g/mol
LogP10.79
Rot. Bonds28

About 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine

3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 10229887) has the molecular formula C31H62N4S and a molecular weight of 522.93 g/mol. Its IUPAC name is 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine
PubChem CID10229887
Molecular FormulaC31H62N4S
Molecular Weight522.93 g/mol
Exact Mass522.47
IUPAC Name3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(NCCCCCCCCCC)ns1
InChIInChI=1S/C31H62N4S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-35(3)31-33-30(34-36-31)32-28-26-24-22-13-11-9-7-5-2/h4-29H2,1-3H3,(H,32,34)
InChIKeyRNDMENAZWNBQLE-UHFFFAOYSA-N
XLogP10.79
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine (CID 10229887) is 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine is CCCCCCCCCCCCCCCCCCN(C)c1nc(NCCCCCCCCCC)ns1.
What is the InChIKey of 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is RNDMENAZWNBQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N4S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-35(3)31-33-30(34-36-31)32-28-26-24-22-13-11-9-7-5-2/h4-29H2,1-3H3,(H,32,34).
What are the key properties of 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 522.93 g/mol, XLogP of 10.79, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-decyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 10229887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).