9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C48H76N2S2 — CID 139213226

About 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 139213226) has the molecular formula C48H76N2S2 and a molecular weight of 745.28 g/mol. Its IUPAC name is 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

• Compound Name: 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
• PubChem CID: 139213226
• Molecular Formula: C48H76N2S2
• Molecular Weight: 745.28 g/mol
• Exact Mass: 744.54
• IUPAC Name: 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
• SMILES: CCCCCCCCC(CCCCCCCC)n1c2cc3c4sccc4n(C(CCCCCCCC)CCCCCCCC)c3cc2c2sccc21
• InChI: InChI=1S/C48H76N2S2/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)49-43-33-35-51-47(43)41-38-46-42(37-45(41)49)48-44(34-36-52-48)50(46)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3
• InChIKey: IVCJEHQDMZNKAA-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.28
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The IUPAC name of 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 139213226) is 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

What is the SMILES notation for 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The canonical SMILES for 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCCCC(CCCCCCCC)n1c2cc3c4sccc4n(C(CCCCCCCC)CCCCCCCC)c3cc2c2sccc21.

What is the InChIKey of 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The InChIKey is IVCJEHQDMZNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N2S2/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)49-43-33-35-51-47(43)41-38-46-42(37-45(41)49)48-44(34-36-52-48)50(46)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3.

What are the key properties of 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 745.28 g/mol, XLogP of 18.11, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 139213226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).