2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol

C36H33N12O4+3 — CID 15975385

About 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol

2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol (PubChem CID 15975385) has the molecular formula C36H33N12O4+3 and a molecular weight of 697.74 g/mol. Its IUPAC name is 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol.

Molecular Properties

• Compound Name: 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol
• PubChem CID: 15975385
• Molecular Formula: C36H33N12O4+3
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.27
• IUPAC Name: 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol
• SMILES: OCCn1ccc2c3nc(c-2c1)/N=c1\[nH]/c(c2c[n+](CCO)ccc12)=N\C1=N/C(=N\C2=N/C(=N\3)c3c[n+](CCO)ccc32)c2c[n+](CCO)ccc21
• InChI: InChI=1S/C36H33N12O4/c49-13-9-45-5-1-21-25(17-45)33-37-29(21)41-34-26-18-46(10-14-50)6-2-22(26)31(38-34)43-36-28-20-48(12-16-52)8-4-24(28)32(40-36)44-35-27-19-47(11-15-51)7-3-23(27)30(39-35)42-33/h1-8,17-20,49-52H,9-16H2,(H,37,38,39,40,41,42,43,44)/q+3
• InChIKey: LZURMVTULCJQPY-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 200.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol?

The IUPAC name of 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol (CID 15975385) is 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol.

What is the SMILES notation for 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol?

The canonical SMILES for 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol is OCCn1ccc2c3nc(c-2c1)/N=c1\[nH]/c(c2c[n+](CCO)ccc12)=N\C1=N/C(=N\C2=N/C(=N\3)c3c[n+](CCO)ccc32)c2c[n+](CCO)ccc21.

What is the InChIKey of 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol?

The InChIKey is LZURMVTULCJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N12O4/c49-13-9-45-5-1-21-25(17-45)33-37-29(21)41-34-26-18-46(10-14-50)6-2-22(26)31(38-34)43-36-28-20-48(12-16-52)8-4-24(28)32(40-36)44-35-27-19-47(11-15-51)7-3-23(27)30(39-35)42-33/h1-8,17-20,49-52H,9-16H2,(H,37,38,39,40,41,42,43,44)/q+3.

What are the key properties of 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol?

2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol has a molecular weight of 697.74 g/mol, XLogP of -1.07, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15,24,33-tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol is sourced from PubChem (CID 15975385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).