zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide

C41H31IN9OZn+3 — CID 15979543

IUPACzinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide
SMILESC[N+](C)(C)c1cccc(Oc2ccc3c(c2)-c2nc4nc(nc5[nH]c(nc6[nH]c(nc-3n2)c2ccccc62)c2ccccc52)-c2ccccc2-4)c1.I.[Zn+2]
InChIInChI=1S/C41H30N9O.HI.Zn/c1-50(2,3)23-11-10-12-24(21-23)51-25-19-20-32-33(22-25)41-48-39-31-18-9-8-17-30(31)37(46-39)44-35-27-14-5-4-13-26(27)34(42-35)43-36-28-15-6-7-16-29(28)38(45-36)47-40(32)49-41;;/h4-22H,1-3H3,(H2,42,43,44,45,46,47,48,49);1H;/q+1;;+2
InChIKeyHQOIAZVPKABZIX-UHFFFAOYSA-N
MW858.06 g/mol
LogP9.47
Rot. Bonds3

About zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide

zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide (PubChem CID 15979543) has the molecular formula C41H31IN9OZn+3 and a molecular weight of 858.06 g/mol. Its IUPAC name is zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide.

Molecular Properties

Compound Namezinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide
PubChem CID15979543
Molecular FormulaC41H31IN9OZn+3
Molecular Weight858.06 g/mol
Exact Mass856.10
IUPAC Namezinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide
SMILESC[N+](C)(C)c1cccc(Oc2ccc3c(c2)-c2nc4nc(nc5[nH]c(nc6[nH]c(nc-3n2)c2ccccc62)c2ccccc52)-c2ccccc2-4)c1.I.[Zn+2]
InChIInChI=1S/C41H30N9O.HI.Zn/c1-50(2,3)23-11-10-12-24(21-23)51-25-19-20-32-33(22-25)41-48-39-31-18-9-8-17-30(31)37(46-39)44-35-27-14-5-4-13-26(27)34(42-35)43-36-28-15-6-7-16-29(28)38(45-36)47-40(32)49-41;;/h4-22H,1-3H3,(H2,42,43,44,45,46,47,48,49);1H;/q+1;;+2
InChIKeyHQOIAZVPKABZIX-UHFFFAOYSA-N
XLogP9.47
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.06
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide?
The IUPAC name of zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide (CID 15979543) is zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide.
What is the SMILES notation for zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide?
The canonical SMILES for zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide is C[N+](C)(C)c1cccc(Oc2ccc3c(c2)-c2nc4nc(nc5[nH]c(nc6[nH]c(nc-3n2)c2ccccc62)c2ccccc52)-c2ccccc2-4)c1.I.[Zn+2].
What is the InChIKey of zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide?
The InChIKey is HQOIAZVPKABZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N9O.HI.Zn/c1-50(2,3)23-11-10-12-24(21-23)51-25-19-20-32-33(22-25)41-48-39-31-18-9-8-17-30(31)37(46-39)44-35-27-14-5-4-13-26(27)34(42-35)43-36-28-15-6-7-16-29(28)38(45-36)47-40(32)49-41;;/h4-22H,1-3H3,(H2,42,43,44,45,46,47,48,49);1H;/q+1;;+2.
What are the key properties of zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide?
zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide has a molecular weight of 858.06 g/mol, XLogP of 9.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;trimethyl-[3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)phenyl]azanium;hydroiodide is sourced from PubChem (CID 15979543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).