3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane

C18H28N4 — CID 172597494

IUPAC3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane
SMILESCC.CCCCCN1CCc2nc(C)cc3nc(C)nc1c23
InChIInChI=1S/C16H22N4.C2H6/c1-4-5-6-8-20-9-7-13-15-14(10-11(2)17-13)18-12(3)19-16(15)20;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyODPPUOLCVZYRSO-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.22
Rot. Bonds4

About 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane

3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane (PubChem CID 172597494) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane.

Molecular Properties

Compound Name3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane
PubChem CID172597494
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane
SMILESCC.CCCCCN1CCc2nc(C)cc3nc(C)nc1c23
InChIInChI=1S/C16H22N4.C2H6/c1-4-5-6-8-20-9-7-13-15-14(10-11(2)17-13)18-12(3)19-16(15)20;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyODPPUOLCVZYRSO-UHFFFAOYSA-N
XLogP4.22
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane?
The IUPAC name of 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane (CID 172597494) is 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane.
What is the SMILES notation for 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane?
The canonical SMILES for 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane is CC.CCCCCN1CCc2nc(C)cc3nc(C)nc1c23.
What is the InChIKey of 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane?
The InChIKey is ODPPUOLCVZYRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4.C2H6/c1-4-5-6-8-20-9-7-13-15-14(10-11(2)17-13)18-12(3)19-16(15)20;1-2/h10H,4-9H2,1-3H3;1-2H3.
What are the key properties of 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane?
3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane has a molecular weight of 300.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane is sourced from PubChem (CID 172597494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).