nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate

C22H40ClN5NiO6 — CID 139058200

IUPACnickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate
SMILESC[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.O=C([O-])c1cccnc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H36N4.C6H5NO2.ClHO4.Ni/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;8-6(9)5-2-1-3-7-4-5;2-1(3,4)5;/h13-14,17-20H,7-12H2,1-6H3;1-4H,(H,8,9);(H,2,3,4,5);/q;;;+2/p-2/t13-,14-;;;/m0.../s1
InChIKeyNRGAPSJXYIBBRO-CRRLZWOWSA-L
MW564.74 g/mol
LogP-3.84
Rot. Bonds1

About nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate

nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate (PubChem CID 139058200) has the molecular formula C22H40ClN5NiO6 and a molecular weight of 564.74 g/mol. Its IUPAC name is nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate.

Molecular Properties

Compound Namenickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate
PubChem CID139058200
Molecular FormulaC22H40ClN5NiO6
Molecular Weight564.74 g/mol
Exact Mass563.20
IUPAC Namenickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate
SMILESC[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.O=C([O-])c1cccnc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H36N4.C6H5NO2.ClHO4.Ni/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;8-6(9)5-2-1-3-7-4-5;2-1(3,4)5;/h13-14,17-20H,7-12H2,1-6H3;1-4H,(H,8,9);(H,2,3,4,5);/q;;;+2/p-2/t13-,14-;;;/m0.../s1
InChIKeyNRGAPSJXYIBBRO-CRRLZWOWSA-L
XLogP-3.84
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 5-3.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate?
The IUPAC name of nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate (CID 139058200) is nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate.
What is the SMILES notation for nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate?
The canonical SMILES for nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate is C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.O=C([O-])c1cccnc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate?
The InChIKey is NRGAPSJXYIBBRO-CRRLZWOWSA-L. The full InChI is InChI=1S/C16H36N4.C6H5NO2.ClHO4.Ni/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;8-6(9)5-2-1-3-7-4-5;2-1(3,4)5;/h13-14,17-20H,7-12H2,1-6H3;1-4H,(H,8,9);(H,2,3,4,5);/q;;;+2/p-2/t13-,14-;;;/m0.../s1.
What are the key properties of nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate?
nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate has a molecular weight of 564.74 g/mol, XLogP of -3.84, 1 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);pyridine-3-carboxylate;trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;perchlorate is sourced from PubChem (CID 139058200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).