9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione

C29H56N4O2 — CID 122386122

IUPAC9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C2NC(=O)NC1NC(=O)N2
InChIInChI=1S/C29H56N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-29(24-22-20-18-16-14-12-10-8-6-4-2)25-30-27(34)32-26(29)33-28(35)31-25/h25-26H,3-24H2,1-2H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyHUEULFGWOWTLAZ-UHFFFAOYSA-N
MW492.79 g/mol
LogP7.87
Rot. Bonds22

About 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione

9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione (PubChem CID 122386122) has the molecular formula C29H56N4O2 and a molecular weight of 492.79 g/mol. Its IUPAC name is 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione.

Molecular Properties

Compound Name9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
PubChem CID122386122
Molecular FormulaC29H56N4O2
Molecular Weight492.79 g/mol
Exact Mass492.44
IUPAC Name9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C2NC(=O)NC1NC(=O)N2
InChIInChI=1S/C29H56N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-29(24-22-20-18-16-14-12-10-8-6-4-2)25-30-27(34)32-26(29)33-28(35)31-25/h25-26H,3-24H2,1-2H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyHUEULFGWOWTLAZ-UHFFFAOYSA-N
XLogP7.87
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione with MolForge

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Related Compounds

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4-hexyl-5-methylimidazolidin-2-one
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1-ethyl-1-hexyl-2,3-dimethylcyclopropane
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5-hexyl-5-hydroxyimidazolidine-2,4-dione
CID 70494032
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
CID 140750328
heptane;pyrrole-2,5-dione
CID 159979894
(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 12886761
4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine
CID 139775673
phosphane;1,1,2-trihexyl-6-octylcyclohexane
CID 118159998
CID 66970234
CID 66970234

Frequently Asked Questions

What is the IUPAC name of 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
The IUPAC name of 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione (CID 122386122) is 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione.
What is the SMILES notation for 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
The canonical SMILES for 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione is CCCCCCCCCCCCC1(CCCCCCCCCCCC)C2NC(=O)NC1NC(=O)N2.
What is the InChIKey of 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
The InChIKey is HUEULFGWOWTLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-29(24-22-20-18-16-14-12-10-8-6-4-2)25-30-27(34)32-26(29)33-28(35)31-25/h25-26H,3-24H2,1-2H3,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione has a molecular weight of 492.79 g/mol, XLogP of 7.87, 22 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione is sourced from PubChem (CID 122386122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).