6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone

C42H68N8O8 — CID 3082707

IUPAC6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
SMILESC=CCCCCCCC1NC(=O)C(C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CCCCCCC=C)NC(=O)C(C)NC(=O)C(C)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C42H68N8O8/c1-7-9-11-13-15-17-21-31-41(57)49-25-19-23-33(49)39(55)45-28(4)36(52)44-30(6)38(54)48-32(22-18-16-14-12-10-8-2)42(58)50-26-20-24-34(50)40(56)46-27(3)35(51)43-29(5)37(53)47-31/h7-8,27-34H,1-2,9-26H2,3-6H3,(H,43,51)(H,44,52)(H,45,55)(H,46,56)(H,47,53)(H,48,54)
InChIKeyGUIXTMWWAGIILB-UHFFFAOYSA-N
MW813.05 g/mol
LogP2.02
Rot. Bonds14

About 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone

6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone (PubChem CID 3082707) has the molecular formula C42H68N8O8 and a molecular weight of 813.05 g/mol. Its IUPAC name is 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone.

Molecular Properties

Compound Name6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
PubChem CID3082707
Molecular FormulaC42H68N8O8
Molecular Weight813.05 g/mol
Exact Mass812.52
IUPAC Name6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
SMILESC=CCCCCCCC1NC(=O)C(C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CCCCCCC=C)NC(=O)C(C)NC(=O)C(C)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C42H68N8O8/c1-7-9-11-13-15-17-21-31-41(57)49-25-19-23-33(49)39(55)45-28(4)36(52)44-30(6)38(54)48-32(22-18-16-14-12-10-8-2)42(58)50-26-20-24-34(50)40(56)46-27(3)35(51)43-29(5)37(53)47-31/h7-8,27-34H,1-2,9-26H2,3-6H3,(H,43,51)(H,44,52)(H,45,55)(H,46,56)(H,47,53)(H,48,54)
InChIKeyGUIXTMWWAGIILB-UHFFFAOYSA-N
XLogP2.02
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
The IUPAC name of 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone (CID 3082707) is 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone.
What is the SMILES notation for 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
The canonical SMILES for 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone is C=CCCCCCCC1NC(=O)C(C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CCCCCCC=C)NC(=O)C(C)NC(=O)C(C)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
The InChIKey is GUIXTMWWAGIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N8O8/c1-7-9-11-13-15-17-21-31-41(57)49-25-19-23-33(49)39(55)45-28(4)36(52)44-30(6)38(54)48-32(22-18-16-14-12-10-8-2)42(58)50-26-20-24-34(50)40(56)46-27(3)35(51)43-29(5)37(53)47-31/h7-8,27-34H,1-2,9-26H2,3-6H3,(H,43,51)(H,44,52)(H,45,55)(H,46,56)(H,47,53)(H,48,54).
What are the key properties of 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone has a molecular weight of 813.05 g/mol, XLogP of 2.02, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone is sourced from PubChem (CID 3082707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).