33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane

C32H56N8 — CID 90995297

IUPAC33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane
SMILESC1CC2NC1C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC2N1
InChIInChI=1S/C32H56N8/c1-2-18-20-5-6-23(35-20)24-9-10-27(37-24)28-13-14-31(39-28)32-16-15-30(40-32)29-12-11-26(38-29)25-8-7-22(36-25)21-4-3-19(34-21)17(1)33-18/h17-40H,1-16H2
InChIKeySWZZRVMNLGMBIP-UHFFFAOYSA-N
MW552.86 g/mol
LogP0.96
Rot. Bonds

About 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane

33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane (PubChem CID 90995297) has the molecular formula C32H56N8 and a molecular weight of 552.86 g/mol. Its IUPAC name is 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane.

Molecular Properties

Compound Name33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane
PubChem CID90995297
Molecular FormulaC32H56N8
Molecular Weight552.86 g/mol
Exact Mass552.46
IUPAC Name33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane
SMILESC1CC2NC1C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC2N1
InChIInChI=1S/C32H56N8/c1-2-18-20-5-6-23(35-20)24-9-10-27(37-24)28-13-14-31(39-28)32-16-15-30(40-32)29-12-11-26(38-29)25-8-7-22(36-25)21-4-3-19(34-21)17(1)33-18/h17-40H,1-16H2
InChIKeySWZZRVMNLGMBIP-UHFFFAOYSA-N
XLogP0.96
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.86
LogP ≤ 50.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane?
The IUPAC name of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane (CID 90995297) is 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane.
What is the SMILES notation for 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane?
The canonical SMILES for 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane is C1CC2NC1C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC(N1)C1CCC2N1.
What is the InChIKey of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane?
The InChIKey is SWZZRVMNLGMBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8/c1-2-18-20-5-6-23(35-20)24-9-10-27(37-24)28-13-14-31(39-28)32-16-15-30(40-32)29-12-11-26(38-29)25-8-7-22(36-25)21-4-3-19(34-21)17(1)33-18/h17-40H,1-16H2.
What are the key properties of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane?
33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane has a molecular weight of 552.86 g/mol, XLogP of 0.96, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane is sourced from PubChem (CID 90995297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).