6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C51H74N4O12 — CID 118884733

About 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 118884733) has the molecular formula C51H74N4O12 and a molecular weight of 935.17 g/mol. Its IUPAC name is 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 118884733
• Molecular Formula: C51H74N4O12
• Molecular Weight: 935.17 g/mol
• Exact Mass: 934.53
• IUPAC Name: 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC(C)CC1C(=O)OC(Cc2ccccc2)C(=O)N(C)C(C(C)C)C(=O)OC(C)C(=O)N(C)C(CC(C)C)C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N1C
• InChI: InChI=1S/C51H74N4O12/c1-30(2)25-38-48(60)64-34(9)44(56)52(11)40(27-32(5)6)50(62)67-42(29-37-23-19-16-20-24-37)47(59)55(14)43(33(7)8)51(63)65-35(10)45(57)53(12)39(26-31(3)4)49(61)66-41(46(58)54(38)13)28-36-21-17-15-18-22-36/h15-24,30-35,38-43H,25-29H2,1-14H3
• InChIKey: JMDWSERRVDRPLE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 186.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.17
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 118884733) is 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)CC1C(=O)OC(Cc2ccccc2)C(=O)N(C)C(C(C)C)C(=O)OC(C)C(=O)N(C)C(CC(C)C)C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N1C.

What is the InChIKey of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is JMDWSERRVDRPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N4O12/c1-30(2)25-38-48(60)64-34(9)44(56)52(11)40(27-32(5)6)50(62)67-42(29-37-23-19-16-20-24-37)47(59)55(14)43(33(7)8)51(63)65-35(10)45(57)53(12)39(26-31(3)4)49(61)66-41(46(58)54(38)13)28-36-21-17-15-18-22-36/h15-24,30-35,38-43H,25-29H2,1-14H3.

What are the key properties of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 935.17 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 118884733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).