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

C33H64N4S — CID 10302730

IUPAC3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(NC2CCCCCCCCCCC2)ns1
InChIInChI=1S/C33H64N4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-37(2)33-35-32(36-38-33)34-31-28-25-22-19-16-15-17-20-23-26-29-31/h31H,3-30H2,1-2H3,(H,34,36)
InChIKeyWXRSXERGKCLUSU-UHFFFAOYSA-N
MW548.97 g/mol
LogP11.32
Rot. Bonds20

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

3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 10302730) has the molecular formula C33H64N4S and a molecular weight of 548.97 g/mol. Its IUPAC name is 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine
PubChem CID10302730
Molecular FormulaC33H64N4S
Molecular Weight548.97 g/mol
Exact Mass548.49
IUPAC Name3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(NC2CCCCCCCCCCC2)ns1
InChIInChI=1S/C33H64N4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-37(2)33-35-32(36-38-33)34-31-28-25-22-19-16-15-17-20-23-26-29-31/h31H,3-30H2,1-2H3,(H,34,36)
InChIKeyWXRSXERGKCLUSU-UHFFFAOYSA-N
XLogP11.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 511.32
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-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine (CID 10302730) is 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine is CCCCCCCCCCCCCCCCCCN(C)c1nc(NC2CCCCCCCCCCC2)ns1.
What is the InChIKey of 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is WXRSXERGKCLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-37(2)33-35-32(36-38-33)34-31-28-25-22-19-16-15-17-20-23-26-29-31/h31H,3-30H2,1-2H3,(H,34,36).
What are the key properties of 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine?
3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 548.97 g/mol, XLogP of 11.32, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclododecyl-5-N-methyl-5-N-octadecyl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 10302730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).