6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C36H63N3O10 — CID 72759787

About 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 72759787) has the molecular formula C36H63N3O10 and a molecular weight of 697.91 g/mol. Its IUPAC name is 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 72759787
• Molecular Formula: C36H63N3O10
• Molecular Weight: 697.91 g/mol
• Exact Mass: 697.45
• IUPAC Name: 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)(O)CC)OC(=O)C(C(C)C)N(C)C1=O
• InChI: InChI=1S/C36H63N3O10/c1-16-22(10)27-30(40)37(13)24(19(4)5)33(43)47-28(23(11)17-2)31(41)38(14)26(21(8)9)35(45)49-29(36(12,46)18-3)32(42)39(15)25(20(6)7)34(44)48-27/h19-29,46H,16-18H2,1-15H3
• InChIKey: OEJHQIOIRDFEIC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 160.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.91
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 72759787) is 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)(O)CC)OC(=O)C(C(C)C)N(C)C1=O.

What is the InChIKey of 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is OEJHQIOIRDFEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O10/c1-16-22(10)27-30(40)37(13)24(19(4)5)33(43)47-28(23(11)17-2)31(41)38(14)26(21(8)9)35(45)49-29(36(12,46)18-3)32(42)39(15)25(20(6)7)34(44)48-27/h19-29,46H,16-18H2,1-15H3.

What are the key properties of 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 697.91 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-di(butan-2-yl)-18-(2-hydroxybutan-2-yl)-4,10,16-trimethyl-3,9,15-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 72759787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).