3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione

C20H34N8O2 — CID 23431445

IUPAC3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)CCc1nn[nH]n1)CCc1nn[nH]n1
InChIInChI=1S/C20H34N8O2/c1-19(2,13-9-17-21-25-26-22-17)11-7-15(29)5-6-16(30)8-12-20(3,4)14-10-18-23-27-28-24-18/h5-14H2,1-4H3,(H,21,22,25,26)(H,23,24,27,28)
InChIKeyQLIBJWCGWKMAKW-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.81
Rot. Bonds15

About 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione

3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione (PubChem CID 23431445) has the molecular formula C20H34N8O2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione.

Molecular Properties

Compound Name3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione
PubChem CID23431445
Molecular FormulaC20H34N8O2
Molecular Weight418.55 g/mol
Exact Mass418.28
IUPAC Name3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)CCc1nn[nH]n1)CCc1nn[nH]n1
InChIInChI=1S/C20H34N8O2/c1-19(2,13-9-17-21-25-26-22-17)11-7-15(29)5-6-16(30)8-12-20(3,4)14-10-18-23-27-28-24-18/h5-14H2,1-4H3,(H,21,22,25,26)(H,23,24,27,28)
InChIKeyQLIBJWCGWKMAKW-UHFFFAOYSA-N
XLogP2.81
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione?
The IUPAC name of 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione (CID 23431445) is 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione.
What is the SMILES notation for 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione?
The canonical SMILES for 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione is CC(C)(CCC(=O)CCC(=O)CCC(C)(C)CCc1nn[nH]n1)CCc1nn[nH]n1.
What is the InChIKey of 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione?
The InChIKey is QLIBJWCGWKMAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O2/c1-19(2,13-9-17-21-25-26-22-17)11-7-15(29)5-6-16(30)8-12-20(3,4)14-10-18-23-27-28-24-18/h5-14H2,1-4H3,(H,21,22,25,26)(H,23,24,27,28).
What are the key properties of 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione?
3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione has a molecular weight of 418.55 g/mol, XLogP of 2.81, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione is sourced from PubChem (CID 23431445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).