bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate

C28H32Cd2N10O12 — CID 139079796

IUPACbis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].[Cd+2].c1ccc(CN(CCCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H32N6.2Cd.4NO3/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*2-1(3)4/h1-8,11-18H,9-10,19-24H2;;;;;;/q;2*+2;4*-1
InChIKeyLFRANTZNIOACBV-UHFFFAOYSA-N
MW925.45 g/mol
LogP3.79
Rot. Bonds13

About bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate

bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate (PubChem CID 139079796) has the molecular formula C28H32Cd2N10O12 and a molecular weight of 925.45 g/mol. Its IUPAC name is bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate.

Molecular Properties

Compound Namebis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate
PubChem CID139079796
Molecular FormulaC28H32Cd2N10O12
Molecular Weight925.45 g/mol
Exact Mass928.03
IUPAC Namebis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].[Cd+2].c1ccc(CN(CCCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H32N6.2Cd.4NO3/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*2-1(3)4/h1-8,11-18H,9-10,19-24H2;;;;;;/q;2*+2;4*-1
InChIKeyLFRANTZNIOACBV-UHFFFAOYSA-N
XLogP3.79
TPSA322.84 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate?
The IUPAC name of bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate (CID 139079796) is bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate.
What is the SMILES notation for bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate?
The canonical SMILES for bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].[Cd+2].c1ccc(CN(CCCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate?
The InChIKey is LFRANTZNIOACBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6.2Cd.4NO3/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*2-1(3)4/h1-8,11-18H,9-10,19-24H2;;;;;;/q;2*+2;4*-1.
What are the key properties of bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate?
bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate has a molecular weight of 925.45 g/mol, XLogP of 3.79, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));N,N,N',N'-tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine;tetranitrate is sourced from PubChem (CID 139079796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).