2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc

C27H36N8O2Zn — CID 155924879

IUPAC2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc
SMILESCCN1C(=O)c2cccc3c(-n4cc(CN5CCCNCCNCCCNCC5)nn4)ccc(c23)C1=O.[Zn]
InChIInChI=1S/C27H36N8O2.Zn/c1-2-34-26(36)22-7-3-6-21-24(9-8-23(25(21)22)27(34)37)35-19-20(31-32-35)18-33-16-5-12-29-14-13-28-10-4-11-30-15-17-33;/h3,6-9,19,28-30H,2,4-5,10-18H2,1H3;
InChIKeyVQYYCRPVIASCBX-UHFFFAOYSA-N
MW570.03 g/mol
LogP1.40
Rot. Bonds4

About 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc

2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc (PubChem CID 155924879) has the molecular formula C27H36N8O2Zn and a molecular weight of 570.03 g/mol. Its IUPAC name is 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc.

Molecular Properties

Compound Name2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc
PubChem CID155924879
Molecular FormulaC27H36N8O2Zn
Molecular Weight570.03 g/mol
Exact Mass568.23
IUPAC Name2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc
SMILESCCN1C(=O)c2cccc3c(-n4cc(CN5CCCNCCNCCCNCC5)nn4)ccc(c23)C1=O.[Zn]
InChIInChI=1S/C27H36N8O2.Zn/c1-2-34-26(36)22-7-3-6-21-24(9-8-23(25(21)22)27(34)37)35-19-20(31-32-35)18-33-16-5-12-29-14-13-28-10-4-11-30-15-17-33;/h3,6-9,19,28-30H,2,4-5,10-18H2,1H3;
InChIKeyVQYYCRPVIASCBX-UHFFFAOYSA-N
XLogP1.40
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.03
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc?
The IUPAC name of 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc (CID 155924879) is 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc.
What is the SMILES notation for 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc?
The canonical SMILES for 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc is CCN1C(=O)c2cccc3c(-n4cc(CN5CCCNCCNCCCNCC5)nn4)ccc(c23)C1=O.[Zn].
What is the InChIKey of 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc?
The InChIKey is VQYYCRPVIASCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2.Zn/c1-2-34-26(36)22-7-3-6-21-24(9-8-23(25(21)22)27(34)37)35-19-20(31-32-35)18-33-16-5-12-29-14-13-28-10-4-11-30-15-17-33;/h3,6-9,19,28-30H,2,4-5,10-18H2,1H3;.
What are the key properties of 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc?
2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc has a molecular weight of 570.03 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]benzo[de]isoquinoline-1,3-dione;zinc is sourced from PubChem (CID 155924879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).