5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane

C36H64N4 — CID 58298267

IUPAC5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane
SMILESC1CC2CCC1CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)C2
InChIInChI=1S/C36H64N4/c1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34/h29-36H,1-28H2
InChIKeyWNGPQFLJTUCMAA-UHFFFAOYSA-N
MW552.94 g/mol
LogP6.46
Rot. Bonds

About 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane

5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane (PubChem CID 58298267) has the molecular formula C36H64N4 and a molecular weight of 552.94 g/mol. Its IUPAC name is 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane.

Molecular Properties

Compound Name5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane
PubChem CID58298267
Molecular FormulaC36H64N4
Molecular Weight552.94 g/mol
Exact Mass552.51
IUPAC Name5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane
SMILESC1CC2CCC1CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)C2
InChIInChI=1S/C36H64N4/c1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34/h29-36H,1-28H2
InChIKeyWNGPQFLJTUCMAA-UHFFFAOYSA-N
XLogP6.46
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane?
The IUPAC name of 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane (CID 58298267) is 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane.
What is the SMILES notation for 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane?
The canonical SMILES for 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane is C1CC2CCC1CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)C2.
What is the InChIKey of 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane?
The InChIKey is WNGPQFLJTUCMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N4/c1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34/h29-36H,1-28H2.
What are the key properties of 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane?
5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane has a molecular weight of 552.94 g/mol, XLogP of 6.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,19,26-tetrazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetracontane is sourced from PubChem (CID 58298267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).