CID 162012686

C26H50N4O3S3 — CID 162012686

IUPAC—
SMILESCC(C)(C)C(=O)NC1(O)CC2CCN(CC2)C1.CC(C)(C)C(=O)NC1CC2CCN(CC2)C1.SSS
InChIInChI=1S/C13H24N2O2.C13H24N2O.H2S3/c1-12(2,3)11(16)14-13(17)8-10-4-6-15(9-13)7-5-10;1-13(2,3)12(16)14-11-8-10-4-6-15(9-11)7-5-10;1-3-2/h10,17H,4-9H2,1-3H3,(H,14,16);10-11H,4-9H2,1-3H3,(H,14,16);1-2H
InChIKeyYTRKJUBXFOWWFL-UHFFFAOYSA-N
MW562.91 g/mol
LogP4.00
Rot. Bonds2

About CID 162012686

CID 162012686 (PubChem CID 162012686) has the molecular formula C26H50N4O3S3 and a molecular weight of 562.91 g/mol.

Molecular Properties

Compound NameCID 162012686
PubChem CID162012686
Molecular FormulaC26H50N4O3S3
Molecular Weight562.91 g/mol
Exact Mass562.30
IUPAC Name—
SMILESCC(C)(C)C(=O)NC1(O)CC2CCN(CC2)C1.CC(C)(C)C(=O)NC1CC2CCN(CC2)C1.SSS
InChIInChI=1S/C13H24N2O2.C13H24N2O.H2S3/c1-12(2,3)11(16)14-13(17)8-10-4-6-15(9-13)7-5-10;1-13(2,3)12(16)14-11-8-10-4-6-15(9-11)7-5-10;1-3-2/h10,17H,4-9H2,1-3H3,(H,14,16);10-11H,4-9H2,1-3H3,(H,14,16);1-2H
InChIKeyYTRKJUBXFOWWFL-UHFFFAOYSA-N
XLogP4.00
TPSA84.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.91
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162012686?
The IUPAC name of CID 162012686 (CID 162012686) is not available.
What is the SMILES notation for CID 162012686?
The canonical SMILES for CID 162012686 is CC(C)(C)C(=O)NC1(O)CC2CCN(CC2)C1.CC(C)(C)C(=O)NC1CC2CCN(CC2)C1.SSS.
What is the InChIKey of CID 162012686?
The InChIKey is YTRKJUBXFOWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C13H24N2O.H2S3/c1-12(2,3)11(16)14-13(17)8-10-4-6-15(9-13)7-5-10;1-13(2,3)12(16)14-11-8-10-4-6-15(9-11)7-5-10;1-3-2/h10,17H,4-9H2,1-3H3,(H,14,16);10-11H,4-9H2,1-3H3,(H,14,16);1-2H.
What are the key properties of CID 162012686?
CID 162012686 has a molecular weight of 562.91 g/mol, XLogP of 4.00, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162012686 is sourced from PubChem (CID 162012686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).