zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium

C68H64N12O4Zn+4 — CID 140777485

About zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium

zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium (PubChem CID 140777485) has the molecular formula C68H64N12O4Zn+4 and a molecular weight of 1178.73 g/mol. Its IUPAC name is zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium.

Molecular Properties

• Compound Name: zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium
• PubChem CID: 140777485
• Molecular Formula: C68H64N12O4Zn+4
• Molecular Weight: 1178.73 g/mol
• Exact Mass: 1176.44
• IUPAC Name: zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium
• SMILES: C[N+](C)(C)c1cccc(Oc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Oc6cccc([N+](C)(C)C)c6)c52)-c2cccc(Oc5cccc([N+](C)(C)C)c5)c2-4)c2cccc(Oc4cccc([N+](C)(C)C)c4)c32)c1.[Zn+2]
• InChI: InChI=1S/C68H64N12O4.Zn/c1-77(2,3)41-21-13-25-45(37-41)81-53-33-17-29-49-57(53)65-69-61(49)74-66-59-51(31-19-35-55(59)83-47-27-15-23-43(39-47)79(7,8)9)63(71-66)76-68-60-52(32-20-36-56(60)84-48-28-16-24-44(40-48)80(10,11)12)64(72-68)75-67-58-50(62(70-67)73-65)30-18-34-54(58)82-46-26-14-22-42(38-46)78(4,5)6;/h13-40H,1-12H3;/q2*+2
• InChIKey: SNUFCZKIPMRABB-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 142.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.73
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium?

The IUPAC name of zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium (CID 140777485) is zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium.

What is the SMILES notation for zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium?

The canonical SMILES for zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium is C[N+](C)(C)c1cccc(Oc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Oc6cccc([N+](C)(C)C)c6)c52)-c2cccc(Oc5cccc([N+](C)(C)C)c5)c2-4)c2cccc(Oc4cccc([N+](C)(C)C)c4)c32)c1.[Zn+2].

What is the InChIKey of zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium?

The InChIKey is SNUFCZKIPMRABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N12O4.Zn/c1-77(2,3)41-21-13-25-45(37-41)81-53-33-17-29-49-57(53)65-69-61(49)74-66-59-51(31-19-35-55(59)83-47-27-15-23-43(39-47)79(7,8)9)63(71-66)76-68-60-52(32-20-36-56(60)84-48-28-16-24-44(40-48)80(10,11)12)64(72-68)75-67-58-50(62(70-67)73-65)30-18-34-54(58)82-46-26-14-22-42(38-46)78(4,5)6;/h13-40H,1-12H3;/q2*+2.

What are the key properties of zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium?

zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium has a molecular weight of 1178.73 g/mol, XLogP of 14.08, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium is sourced from PubChem (CID 140777485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).