bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate

C36H40GdN9O11 — CID 139173617

IUPACbis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate
SMILESCC#N.CC#N.CCN(C(=O)c1cccc(-c2cccc(C(=O)N(CC)c3cc(C)ccc3C)n2)n1)c1cc(C)ccc1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Gd+3]
InChIInChI=1S/C32H34N4O2.2C2H3N.Gd.3NO3/c1-7-35(29-19-21(3)15-17-23(29)5)31(37)27-13-9-11-25(33-27)26-12-10-14-28(34-26)32(38)36(8-2)30-20-22(4)16-18-24(30)6;2*1-2-3;;3*2-1(3)4/h9-20H,7-8H2,1-6H3;2*1H3;;;;/q;;;+3;3*-1
InChIKeyPUNICQFUNDWQKZ-UHFFFAOYSA-N
MW932.02 g/mol
LogP7.05
Rot. Bonds7

About bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate

bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate (PubChem CID 139173617) has the molecular formula C36H40GdN9O11 and a molecular weight of 932.02 g/mol. Its IUPAC name is bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate.

Molecular Properties

Compound Namebis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate
PubChem CID139173617
Molecular FormulaC36H40GdN9O11
Molecular Weight932.02 g/mol
Exact Mass932.21
IUPAC Namebis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate
SMILESCC#N.CC#N.CCN(C(=O)c1cccc(-c2cccc(C(=O)N(CC)c3cc(C)ccc3C)n2)n1)c1cc(C)ccc1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Gd+3]
InChIInChI=1S/C32H34N4O2.2C2H3N.Gd.3NO3/c1-7-35(29-19-21(3)15-17-23(29)5)31(37)27-13-9-11-25(33-27)26-12-10-14-28(34-26)32(38)36(8-2)30-20-22(4)16-18-24(30)6;2*1-2-3;;3*2-1(3)4/h9-20H,7-8H2,1-6H3;2*1H3;;;;/q;;;+3;3*-1
InChIKeyPUNICQFUNDWQKZ-UHFFFAOYSA-N
XLogP7.05
TPSA312.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.02
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate?
The IUPAC name of bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate (CID 139173617) is bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate.
What is the SMILES notation for bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate?
The canonical SMILES for bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate is CC#N.CC#N.CCN(C(=O)c1cccc(-c2cccc(C(=O)N(CC)c3cc(C)ccc3C)n2)n1)c1cc(C)ccc1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Gd+3].
What is the InChIKey of bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate?
The InChIKey is PUNICQFUNDWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2.2C2H3N.Gd.3NO3/c1-7-35(29-19-21(3)15-17-23(29)5)31(37)27-13-9-11-25(33-27)26-12-10-14-28(34-26)32(38)36(8-2)30-20-22(4)16-18-24(30)6;2*1-2-3;;3*2-1(3)4/h9-20H,7-8H2,1-6H3;2*1H3;;;;/q;;;+3;3*-1.
What are the key properties of bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate?
bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate has a molecular weight of 932.02 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);N-(2,5-dimethylphenyl)-6-[6-[(2,5-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;gadolinium(3+);trinitrate is sourced from PubChem (CID 139173617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).