hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc

C96H34N8Na16O40Zn — CID 73351194

IUPAChexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc
SMILESO=C([O-])c1cc(Oc2cc3c(cc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)c(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc52)-c2cc(Oc5cc(C(=O)[O-])cc(C(=O)[O-])c5)c(Oc5cc(C(=O)[O-])cc(C(=O)[O-])c5)cc2-4)c2cc(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)c(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc32)cc(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn]
InChIInChI=1S/C96H50N8O40.16Na.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;;;;;;;;;;;;;;;;;/h1-32H,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;;;;;;;;/q;16*+1;/p-16
InChIKeyIRDDOOMWDJNRFJ-UHFFFAOYSA-A
MW2372.57 g/mol
LogP-52.91
Rot. Bonds32

About hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc

hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc (PubChem CID 73351194) has the molecular formula C96H34N8Na16O40Zn and a molecular weight of 2372.57 g/mol. Its IUPAC name is hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc.

Molecular Properties

Compound Namehexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc
PubChem CID73351194
Molecular FormulaC96H34N8Na16O40Zn
Molecular Weight2372.57 g/mol
Exact Mass2369.85
IUPAC Namehexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc
SMILESO=C([O-])c1cc(Oc2cc3c(cc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)c(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc52)-c2cc(Oc5cc(C(=O)[O-])cc(C(=O)[O-])c5)c(Oc5cc(C(=O)[O-])cc(C(=O)[O-])c5)cc2-4)c2cc(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)c(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc32)cc(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn]
InChIInChI=1S/C96H50N8O40.16Na.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;;;;;;;;;;;;;;;;;/h1-32H,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;;;;;;;;/q;16*+1;/p-16
InChIKeyIRDDOOMWDJNRFJ-UHFFFAOYSA-A
XLogP-52.91
TPSA824.84 Ų
H-Bond Donors2
H-Bond Acceptors46
Rotatable Bonds32
Heavy Atoms161
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002372.57
LogP ≤ 5-52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc?
The IUPAC name of hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc (CID 73351194) is hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc.
What is the SMILES notation for hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc?
The canonical SMILES for hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc is O=C([O-])c1cc(Oc2cc3c(cc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)c(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc52)-c2cc(Oc5cc(C(=O)[O-])cc(C(=O)[O-])c5)c(Oc5cc(C(=O)[O-])cc(C(=O)[O-])c5)cc2-4)c2cc(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)c(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc32)cc(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn].
What is the InChIKey of hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc?
The InChIKey is IRDDOOMWDJNRFJ-UHFFFAOYSA-A. The full InChI is InChI=1S/C96H50N8O40.16Na.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;;;;;;;;;;;;;;;;;/h1-32H,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;;;;;;;;/q;16*+1;/p-16.
What are the key properties of hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc?
hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc has a molecular weight of 2372.57 g/mol, XLogP of -52.91, 32 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecasodium;5-[[7,15,16,24,25,33,34-heptakis(3,5-dicarboxylatophenoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate;zinc is sourced from PubChem (CID 73351194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).