zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate

C24H53ClN4O5Zn — CID 11071941

IUPACzinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate
SMILESCCCCCCCCCCCCCCCCN1CCNCCNCCNCC1.[O-][Cl+3]([O-])([O-])[O-].[OH-].[Zn+2]
InChIInChI=1S/C24H52N4.ClHO4.H2O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-23-20-26-18-16-25-17-19-27-21-24-28;2-1(3,4)5;;/h25-27H,2-24H2,1H3;(H,2,3,4,5);1H2;/q;;;+2/p-2
InChIKeyORLQETOPRAECLO-UHFFFAOYSA-L
MW578.55 g/mol
LogP-0.38
Rot. Bonds15

About zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate

zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate (PubChem CID 11071941) has the molecular formula C24H53ClN4O5Zn and a molecular weight of 578.55 g/mol. Its IUPAC name is zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate.

Molecular Properties

Compound Namezinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate
PubChem CID11071941
Molecular FormulaC24H53ClN4O5Zn
Molecular Weight578.55 g/mol
Exact Mass576.30
IUPAC Namezinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate
SMILESCCCCCCCCCCCCCCCCN1CCNCCNCCNCC1.[O-][Cl+3]([O-])([O-])[O-].[OH-].[Zn+2]
InChIInChI=1S/C24H52N4.ClHO4.H2O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-23-20-26-18-16-25-17-19-27-21-24-28;2-1(3,4)5;;/h25-27H,2-24H2,1H3;(H,2,3,4,5);1H2;/q;;;+2/p-2
InChIKeyORLQETOPRAECLO-UHFFFAOYSA-L
XLogP-0.38
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.55
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 159348371

Frequently Asked Questions

What is the IUPAC name of zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate?
The IUPAC name of zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate (CID 11071941) is zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate.
What is the SMILES notation for zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate?
The canonical SMILES for zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate is CCCCCCCCCCCCCCCCN1CCNCCNCCNCC1.[O-][Cl+3]([O-])([O-])[O-].[OH-].[Zn+2].
What is the InChIKey of zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate?
The InChIKey is ORLQETOPRAECLO-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H52N4.ClHO4.H2O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-23-20-26-18-16-25-17-19-27-21-24-28;2-1(3,4)5;;/h25-27H,2-24H2,1H3;(H,2,3,4,5);1H2;/q;;;+2/p-2.
What are the key properties of zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate?
zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate has a molecular weight of 578.55 g/mol, XLogP of -0.38, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate is sourced from PubChem (CID 11071941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).