bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate

C34H39Cl2N9NiO14 — CID 139138049

IUPACbis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate
SMILESCC#N.CC#N.COC(=O)c1ccc(/C=N/CCN(CC/N=C/c2ccc(C(=O)OC)cn2)CC/N=C/c2ccc(C(=O)OC)cn2)nc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H33N7O6.2C2H3N.2ClHO4.Ni/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;2*1-2-3;2*2-1(3,4)5;/h4-9,16-21H,10-15H2,1-3H3;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b31-19+,32-20+,33-21+;;;;;
InChIKeyZTCJIKAPXYUHBT-DJHQEYNWSA-L
MW927.33 g/mol
LogP-6.26
Rot. Bonds15

About bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate

bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate (PubChem CID 139138049) has the molecular formula C34H39Cl2N9NiO14 and a molecular weight of 927.33 g/mol. Its IUPAC name is bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate.

Molecular Properties

Compound Namebis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate
PubChem CID139138049
Molecular FormulaC34H39Cl2N9NiO14
Molecular Weight927.33 g/mol
Exact Mass925.13
IUPAC Namebis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate
SMILESCC#N.CC#N.COC(=O)c1ccc(/C=N/CCN(CC/N=C/c2ccc(C(=O)OC)cn2)CC/N=C/c2ccc(C(=O)OC)cn2)nc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H33N7O6.2C2H3N.2ClHO4.Ni/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;2*1-2-3;2*2-1(3,4)5;/h4-9,16-21H,10-15H2,1-3H3;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b31-19+,32-20+,33-21+;;;;;
InChIKeyZTCJIKAPXYUHBT-DJHQEYNWSA-L
XLogP-6.26
TPSA389.95 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.33
LogP ≤ 5-6.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138046
Iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138047
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
Chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
CID 134992369
Chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate
CID 139138045
Chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate
CID 139139000
Methyl 6-[[dipyridin-2-ylmethyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
CID 10814689
Methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 11581063
methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746078
Methyl 6-[2-[3,5,6-tris[2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 53691201
6-(((di-pyridin-2-yl-methyl)-pyridin-2-ylmethyl-amino)-methyl)nicotinic Acid Methyl Ester
CID 59888431

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate?
The IUPAC name of bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate (CID 139138049) is bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate.
What is the SMILES notation for bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate?
The canonical SMILES for bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate is CC#N.CC#N.COC(=O)c1ccc(/C=N/CCN(CC/N=C/c2ccc(C(=O)OC)cn2)CC/N=C/c2ccc(C(=O)OC)cn2)nc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate?
The InChIKey is ZTCJIKAPXYUHBT-DJHQEYNWSA-L. The full InChI is InChI=1S/C30H33N7O6.2C2H3N.2ClHO4.Ni/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;2*1-2-3;2*2-1(3,4)5;/h4-9,16-21H,10-15H2,1-3H3;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b31-19+,32-20+,33-21+;;;;;.
What are the key properties of bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate?
bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate has a molecular weight of 927.33 g/mol, XLogP of -6.26, 15 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate is sourced from PubChem (CID 139138049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).