CID 59411916

C23H46N3O2S — CID 59411916

IUPAC—
SMILESCC(C)NC(=O)[CH]CSCCCCCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H46N3O2S/c1-21(2)25-23(28)16-20-29-19-13-11-9-7-5-6-8-10-12-15-22(27)24-17-14-18-26(3)4/h16,21H,5-15,17-20H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyZPFBLBBYGUQRLA-UHFFFAOYSA-N
MW428.71 g/mol
LogP4.42
Rot. Bonds20

About CID 59411916

CID 59411916 (PubChem CID 59411916) has the molecular formula C23H46N3O2S and a molecular weight of 428.71 g/mol.

Molecular Properties

Compound NameCID 59411916
PubChem CID59411916
Molecular FormulaC23H46N3O2S
Molecular Weight428.71 g/mol
Exact Mass428.33
IUPAC Name—
SMILESCC(C)NC(=O)[CH]CSCCCCCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H46N3O2S/c1-21(2)25-23(28)16-20-29-19-13-11-9-7-5-6-8-10-12-15-22(27)24-17-14-18-26(3)4/h16,21H,5-15,17-20H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyZPFBLBBYGUQRLA-UHFFFAOYSA-N
XLogP4.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 CID 59411916?
The IUPAC name of CID 59411916 (CID 59411916) is not available.
What is the SMILES notation for CID 59411916?
The canonical SMILES for CID 59411916 is CC(C)NC(=O)[CH]CSCCCCCCCCCCCC(=O)NCCCN(C)C.
What is the InChIKey of CID 59411916?
The InChIKey is ZPFBLBBYGUQRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N3O2S/c1-21(2)25-23(28)16-20-29-19-13-11-9-7-5-6-8-10-12-15-22(27)24-17-14-18-26(3)4/h16,21H,5-15,17-20H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of CID 59411916?
CID 59411916 has a molecular weight of 428.71 g/mol, XLogP of 4.42, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59411916 is sourced from PubChem (CID 59411916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).