7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane

C48H84N4 — CID 58298263

IUPAC7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane
SMILESC1CC2CCC1CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC2CC1
InChIInChI=1S/C48H84N4/c1-9-41-10-2-37(1)33-49-25-17-45(18-26-49)46-19-27-51(28-20-46)35-39-5-13-43(14-6-39)44-15-7-40(8-16-44)36-52-31-23-48(24-32-52)47-21-29-50(30-22-47)34-38-3-11-42(41)12-4-38/h37-48H,1-36H2
InChIKeyQHDDHBPBETVBCN-UHFFFAOYSA-N
MW717.23 g/mol
LogP10.07
Rot. Bonds

About 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane

7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane (PubChem CID 58298263) has the molecular formula C48H84N4 and a molecular weight of 717.23 g/mol. Its IUPAC name is 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane.

Molecular Properties

Compound Name7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane
PubChem CID58298263
Molecular FormulaC48H84N4
Molecular Weight717.23 g/mol
Exact Mass716.67
IUPAC Name7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane
SMILESC1CC2CCC1CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC2CC1
InChIInChI=1S/C48H84N4/c1-9-41-10-2-37(1)33-49-25-17-45(18-26-49)46-19-27-51(28-20-46)35-39-5-13-43(14-6-39)44-15-7-40(8-16-44)36-52-31-23-48(24-32-52)47-21-29-50(30-22-47)34-38-3-11-42(41)12-4-38/h37-48H,1-36H2
InChIKeyQHDDHBPBETVBCN-UHFFFAOYSA-N
XLogP10.07
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.23
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane?
The IUPAC name of 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane (CID 58298263) is 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane.
What is the SMILES notation for 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane?
The canonical SMILES for 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane is C1CC2CCC1CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC2CC1.
What is the InChIKey of 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane?
The InChIKey is QHDDHBPBETVBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N4/c1-9-41-10-2-37(1)33-49-25-17-45(18-26-49)46-19-27-51(28-20-46)35-39-5-13-43(14-6-39)44-15-7-40(8-16-44)36-52-31-23-48(24-32-52)47-21-29-50(30-22-47)34-38-3-11-42(41)12-4-38/h37-48H,1-36H2.
What are the key properties of 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane?
7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane has a molecular weight of 717.23 g/mol, XLogP of 10.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14,25,32-tetrazanonacyclo[32.2.2.22,5.27,10.211,14.216,19.220,23.225,28.229,32]dopentacontane is sourced from PubChem (CID 58298263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).