4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C16H28N4 — CID 136838287

IUPAC4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCCC(CC)c1cc2n(n1)C1CCNCC1CN2
InChIInChI=1S/C16H28N4/c1-3-5-6-12(4-2)14-9-16-18-11-13-10-17-8-7-15(13)20(16)19-14/h9,12-13,15,17-18H,3-8,10-11H2,1-2H3
InChIKeyKHBDKVTXDQZBSB-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.14
Rot. Bonds5

About 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 136838287) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID136838287
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCCC(CC)c1cc2n(n1)C1CCNCC1CN2
InChIInChI=1S/C16H28N4/c1-3-5-6-12(4-2)14-9-16-18-11-13-10-17-8-7-15(13)20(16)19-14/h9,12-13,15,17-18H,3-8,10-11H2,1-2H3
InChIKeyKHBDKVTXDQZBSB-UHFFFAOYSA-N
XLogP3.14
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 136838287) is 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCCCC(CC)c1cc2n(n1)C1CCNCC1CN2.
What is the InChIKey of 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is KHBDKVTXDQZBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-3-5-6-12(4-2)14-9-16-18-11-13-10-17-8-7-15(13)20(16)19-14/h9,12-13,15,17-18H,3-8,10-11H2,1-2H3.
What are the key properties of 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 276.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 136838287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).