zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate

C51H67Cl2N11O12Zn+2 — CID 155558649

IUPACzinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate
SMILESCCN1C(=O)c2cccc3c(-c4c[n+](CCN5CCCNCCN(CC[n+]6cc(COc7ccc8c(c7)CC[C@@H]7[C@@H]8CC[C@]8(C)C(=O)CC[C@@H]78)n[nH]6)CCCNCC5)[nH]n4)ccc(c23)C1=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C51H65N11O4.2ClHO4.Zn/c1-3-62-49(64)43-8-4-7-42-41(13-14-44(48(42)43)50(62)65)46-33-61(57-55-46)30-28-59-24-6-20-52-21-25-58(23-5-19-53-22-26-59)27-29-60-32-36(54-56-60)34-66-37-10-12-38-35(31-37)9-11-40-39(38)17-18-51(2)45(40)15-16-47(51)63;2*2-1(3,4)5;/h4,7-8,10,12-14,31-33,39-40,45,52-53H,3,5-6,9,11,15-30,34H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/t39-,40-,45+,51+;;;/m1.../s1
InChIKeyFWPDYKWZVSDZRF-SBFGRCFWSA-N
MW1162.46 g/mol
LogP-5.09
Rot. Bonds11

About zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate

zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate (PubChem CID 155558649) has the molecular formula C51H67Cl2N11O12Zn+2 and a molecular weight of 1162.46 g/mol. Its IUPAC name is zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate.

Molecular Properties

Compound Namezinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate
PubChem CID155558649
Molecular FormulaC51H67Cl2N11O12Zn+2
Molecular Weight1162.46 g/mol
Exact Mass1159.36
IUPAC Namezinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate
SMILESCCN1C(=O)c2cccc3c(-c4c[n+](CCN5CCCNCCN(CC[n+]6cc(COc7ccc8c(c7)CC[C@@H]7[C@@H]8CC[C@]8(C)C(=O)CC[C@@H]78)n[nH]6)CCCNCC5)[nH]n4)ccc(c23)C1=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C51H65N11O4.2ClHO4.Zn/c1-3-62-49(64)43-8-4-7-42-41(13-14-44(48(42)43)50(62)65)46-33-61(57-55-46)30-28-59-24-6-20-52-21-25-58(23-5-19-53-22-26-59)27-29-60-32-36(54-56-60)34-66-37-10-12-38-35(31-37)9-11-40-39(38)17-18-51(2)45(40)15-16-47(51)63;2*2-1(3,4)5;/h4,7-8,10,12-14,31-33,39-40,45,52-53H,3,5-6,9,11,15-30,34H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/t39-,40-,45+,51+;;;/m1.../s1
InChIKeyFWPDYKWZVSDZRF-SBFGRCFWSA-N
XLogP-5.09
TPSA343.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.46
LogP ≤ 5-5.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate?
The IUPAC name of zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate (CID 155558649) is zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate.
What is the SMILES notation for zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate?
The canonical SMILES for zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate is CCN1C(=O)c2cccc3c(-c4c[n+](CCN5CCCNCCN(CC[n+]6cc(COc7ccc8c(c7)CC[C@@H]7[C@@H]8CC[C@]8(C)C(=O)CC[C@@H]78)n[nH]6)CCCNCC5)[nH]n4)ccc(c23)C1=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate?
The InChIKey is FWPDYKWZVSDZRF-SBFGRCFWSA-N. The full InChI is InChI=1S/C51H65N11O4.2ClHO4.Zn/c1-3-62-49(64)43-8-4-7-42-41(13-14-44(48(42)43)50(62)65)46-33-61(57-55-46)30-28-59-24-6-20-52-21-25-58(23-5-19-53-22-26-59)27-29-60-32-36(54-56-60)34-66-37-10-12-38-35(31-37)9-11-40-39(38)17-18-51(2)45(40)15-16-47(51)63;2*2-1(3,4)5;/h4,7-8,10,12-14,31-33,39-40,45,52-53H,3,5-6,9,11,15-30,34H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/t39-,40-,45+,51+;;;/m1.../s1.
What are the key properties of zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate?
zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate has a molecular weight of 1162.46 g/mol, XLogP of -5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-ethyl-6-[1-[2-[8-[2-[4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-2H-triazol-1-ium-1-yl]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-2H-triazol-1-ium-4-yl]benzo[de]isoquinoline-1,3-dione;diperchlorate is sourced from PubChem (CID 155558649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).