dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate

C32H48Cl4Cu2N6O20 — CID 139048259

IUPACdicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate
SMILESCO.CO.CO.CO.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(CCCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H32N6.4CH4O.4ClHO4.2Cu/c1-5-15-29-25(11-1)21-33(22-26-12-2-6-16-30-26)19-9-10-20-34(23-27-13-3-7-17-31-27)24-28-14-4-8-18-32-28;4*1-2;4*2-1(3,4)5;;/h1-8,11-18H,9-10,19-24H2;4*2H,1H3;4*(H,2,3,4,5);;/q;;;;;;;;;2*+2/p-4
InChIKeyYAWJEAGNMQYGLK-UHFFFAOYSA-J
MW1105.66 g/mol
LogP-15.84
Rot. Bonds13

About dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate

dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate (PubChem CID 139048259) has the molecular formula C32H48Cl4Cu2N6O20 and a molecular weight of 1105.66 g/mol. Its IUPAC name is dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate.

Molecular Properties

Compound Namedicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate
PubChem CID139048259
Molecular FormulaC32H48Cl4Cu2N6O20
Molecular Weight1105.66 g/mol
Exact Mass1102.03
IUPAC Namedicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate
SMILESCO.CO.CO.CO.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(CCCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H32N6.4CH4O.4ClHO4.2Cu/c1-5-15-29-25(11-1)21-33(22-26-12-2-6-16-30-26)19-9-10-20-34(23-27-13-3-7-17-31-27)24-28-14-4-8-18-32-28;4*1-2;4*2-1(3,4)5;;/h1-8,11-18H,9-10,19-24H2;4*2H,1H3;4*(H,2,3,4,5);;/q;;;;;;;;;2*+2/p-4
InChIKeyYAWJEAGNMQYGLK-UHFFFAOYSA-J
XLogP-15.84
TPSA507.92 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.66
LogP ≤ 5-15.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate?
The IUPAC name of dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate (CID 139048259) is dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate.
What is the SMILES notation for dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate?
The canonical SMILES for dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate is CO.CO.CO.CO.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(CCCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate?
The InChIKey is YAWJEAGNMQYGLK-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H32N6.4CH4O.4ClHO4.2Cu/c1-5-15-29-25(11-1)21-33(22-26-12-2-6-16-30-26)19-9-10-20-34(23-27-13-3-7-17-31-27)24-28-14-4-8-18-32-28;4*1-2;4*2-1(3,4)5;;/h1-8,11-18H,9-10,19-24H2;4*2H,1H3;4*(H,2,3,4,5);;/q;;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate?
dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate has a molecular weight of 1105.66 g/mol, XLogP of -15.84, 13 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;methanol;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetraperchlorate is sourced from PubChem (CID 139048259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).