2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol

C36H34N12O4+4 — CID 135399948

About 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol

2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol (PubChem CID 135399948) has the molecular formula C36H34N12O4+4 and a molecular weight of 698.75 g/mol. Its IUPAC name is 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol.

Molecular Properties

• Compound Name: 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol
• PubChem CID: 135399948
• Molecular Formula: C36H34N12O4+4
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.28
• IUPAC Name: 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol
• SMILES: OCC[n+]1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc[n+](CCO)cc41)-c1cc[n+](CCO)cc1-3)c1cc[n+](CCO)cc21
• 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/p+1
• InChIKey: LZURMVTULCJQPY-UHFFFAOYSA-O
• XLogP: -0.01
• TPSA: 205.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol?

The IUPAC name of 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol (CID 135399948) is 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol.

What is the SMILES notation for 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol?

The canonical SMILES for 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol is OCC[n+]1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc[n+](CCO)cc41)-c1cc[n+](CCO)cc1-3)c1cc[n+](CCO)cc21.

What is the InChIKey of 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol?

The InChIKey is LZURMVTULCJQPY-UHFFFAOYSA-O. 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/p+1.

What are the key properties of 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol?

2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol has a molecular weight of 698.75 g/mol, XLogP of -0.01, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15,24,33-tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol is sourced from PubChem (CID 135399948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).