1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride

C25H27Cl3N7Nd — CID 173243474

IUPAC1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride
SMILESCN(C)Cn1c(-c2cccc(-c3nc4ccccc4n3CN(C)C)n2)nc2ccccc21.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C25H27N7.3ClH.Nd/c1-29(2)16-31-22-14-7-5-10-18(22)27-24(31)20-12-9-13-21(26-20)25-28-19-11-6-8-15-23(19)32(25)17-30(3)4;;;;/h5-15H,16-17H2,1-4H3;3*1H;/q;;;;+3/p-3
InChIKeyCKQPYDFSVQTOGV-UHFFFAOYSA-K
MW676.14 g/mol
LogP-4.83
Rot. Bonds6

About 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride

1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride (PubChem CID 173243474) has the molecular formula C25H27Cl3N7Nd and a molecular weight of 676.14 g/mol. Its IUPAC name is 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride.

Molecular Properties

Compound Name1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride
PubChem CID173243474
Molecular FormulaC25H27Cl3N7Nd
Molecular Weight676.14 g/mol
Exact Mass672.05
IUPAC Name1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride
SMILESCN(C)Cn1c(-c2cccc(-c3nc4ccccc4n3CN(C)C)n2)nc2ccccc21.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C25H27N7.3ClH.Nd/c1-29(2)16-31-22-14-7-5-10-18(22)27-24(31)20-12-9-13-21(26-20)25-28-19-11-6-8-15-23(19)32(25)17-30(3)4;;;;/h5-15H,16-17H2,1-4H3;3*1H;/q;;;;+3/p-3
InChIKeyCKQPYDFSVQTOGV-UHFFFAOYSA-K
XLogP-4.83
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.14
LogP ≤ 5-4.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride?
The IUPAC name of 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride (CID 173243474) is 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride.
What is the SMILES notation for 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride?
The canonical SMILES for 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride is CN(C)Cn1c(-c2cccc(-c3nc4ccccc4n3CN(C)C)n2)nc2ccccc21.[Cl-].[Cl-].[Cl-].[Nd+3].
What is the InChIKey of 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride?
The InChIKey is CKQPYDFSVQTOGV-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H27N7.3ClH.Nd/c1-29(2)16-31-22-14-7-5-10-18(22)27-24(31)20-12-9-13-21(26-20)25-28-19-11-6-8-15-23(19)32(25)17-30(3)4;;;;/h5-15H,16-17H2,1-4H3;3*1H;/q;;;;+3/p-3.
What are the key properties of 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride?
1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride has a molecular weight of 676.14 g/mol, XLogP of -4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride is sourced from PubChem (CID 173243474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).