7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione

C13H26N4O2S — CID 10590500

IUPAC7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione
SMILESCN1CCCN(C)CC(=O)NCCSCCNC(=O)C1
InChIInChI=1S/C13H26N4O2S/c1-16-6-3-7-17(2)11-13(19)15-5-9-20-8-4-14-12(18)10-16/h3-11H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyVXCVKUQWOWPXIM-UHFFFAOYSA-N
MW302.44 g/mol
LogP-0.78
Rot. Bonds

About 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione

7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione (PubChem CID 10590500) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione.

Molecular Properties

Compound Name7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione
PubChem CID10590500
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione
SMILESCN1CCCN(C)CC(=O)NCCSCCNC(=O)C1
InChIInChI=1S/C13H26N4O2S/c1-16-6-3-7-17(2)11-13(19)15-5-9-20-8-4-14-12(18)10-16/h3-11H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyVXCVKUQWOWPXIM-UHFFFAOYSA-N
XLogP-0.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione?
The IUPAC name of 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione (CID 10590500) is 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione.
What is the SMILES notation for 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione?
The canonical SMILES for 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione is CN1CCCN(C)CC(=O)NCCSCCNC(=O)C1.
What is the InChIKey of 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione?
The InChIKey is VXCVKUQWOWPXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-16-6-3-7-17(2)11-13(19)15-5-9-20-8-4-14-12(18)10-16/h3-11H2,1-2H3,(H,14,18)(H,15,19).
What are the key properties of 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione?
7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione has a molecular weight of 302.44 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione is sourced from PubChem (CID 10590500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).