4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C52H77N5O12 — CID 146242257

About 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 146242257) has the molecular formula C52H77N5O12 and a molecular weight of 964.21 g/mol. Its IUPAC name is 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 146242257
• Molecular Formula: C52H77N5O12
• Molecular Weight: 964.21 g/mol
• Exact Mass: 963.56
• IUPAC Name: 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: Cc1cnccc1Cc1ccc(CC2OC(=O)C(CC(C)C)N(C)C(=O)C(C)OC(=O)C(CC(C)C)N(C)C(=O)COC(=O)C(CC(C)C)N(C)C(=O)C(C)OC(=O)C(CC(C)C)N(C)C2=O)cc1
• InChI: InChI=1S/C52H77N5O12/c1-30(2)22-40-49(62)66-29-45(58)54(12)41(23-31(3)4)50(63)67-36(11)47(60)56(14)43(25-33(7)8)52(65)69-44(27-38-18-16-37(17-19-38)26-39-20-21-53-28-34(39)9)48(61)57(15)42(24-32(5)6)51(64)68-35(10)46(59)55(40)13/h16-21,28,30-33,35-36,40-44H,22-27,29H2,1-15H3
• InChIKey: ZYSPZOATYXPUJF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 199.33 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.21
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 146242257) is 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-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 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is Cc1cnccc1Cc1ccc(CC2OC(=O)C(CC(C)C)N(C)C(=O)C(C)OC(=O)C(CC(C)C)N(C)C(=O)COC(=O)C(CC(C)C)N(C)C(=O)C(C)OC(=O)C(CC(C)C)N(C)C2=O)cc1.

What is the InChIKey of 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is ZYSPZOATYXPUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77N5O12/c1-30(2)22-40-49(62)66-29-45(58)54(12)41(23-31(3)4)50(63)67-36(11)47(60)56(14)43(25-33(7)8)52(65)69-44(27-38-18-16-37(17-19-38)26-39-20-21-53-28-34(39)9)48(61)57(15)42(24-32(5)6)51(64)68-35(10)46(59)55(40)13/h16-21,28,30-33,35-36,40-44H,22-27,29H2,1-15H3.

What are the key properties of 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 964.21 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(3-methyl-4-pyridinyl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 146242257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).