cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate

C41H79ClN18Ni2O5 — CID 139149736

IUPACcyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate
SMILESCN(C)C=O.C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.N#CN=C=[N-].N#CN=C=[N-].N#C[N-]C#N.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C16H36N4.C3H7NO.3C2N3.ClHO4.2Ni/c2*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;1-4(2)3-5;3*3-1-5-2-4;2-1(3,4)5;;/h2*13-14,17-20H,7-12H2,1-6H3;3H,1-2H3;;;;(H,2,3,4,5);;/q;;;3*-1;;2*+2/p-1/t2*13-,14-;;;;;;;/m00......./s1
InChIKeyODYPZNPXVIHNCY-XOADBMTPSA-M
MW1057.04 g/mol
LogP-1.37
Rot. Bonds1

About cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate

cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate (PubChem CID 139149736) has the molecular formula C41H79ClN18Ni2O5 and a molecular weight of 1057.04 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate.

Molecular Properties

Compound Namecyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate
PubChem CID139149736
Molecular FormulaC41H79ClN18Ni2O5
Molecular Weight1057.04 g/mol
Exact Mass1054.49
IUPAC Namecyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate
SMILESCN(C)C=O.C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.N#CN=C=[N-].N#CN=C=[N-].N#C[N-]C#N.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C16H36N4.C3H7NO.3C2N3.ClHO4.2Ni/c2*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;1-4(2)3-5;3*3-1-5-2-4;2-1(3,4)5;;/h2*13-14,17-20H,7-12H2,1-6H3;3H,1-2H3;;;;(H,2,3,4,5);;/q;;;3*-1;;2*+2/p-1/t2*13-,14-;;;;;;;/m00......./s1
InChIKeyODYPZNPXVIHNCY-XOADBMTPSA-M
XLogP-1.37
TPSA387.37 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds1
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.04
LogP ≤ 5-1.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate with MolForge

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Related Compounds

cobalt(3+);5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;dihydrate
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trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane
CID 7154578
lithium;N,N-dimethylformamide;perchlorate
CID 173306596
copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)
CID 139080243
7-iodo-5,5-dimethyl-1,4-diazepane
CID 144511430
barium(2+);N,N-dimethylformamide;hydride;hydrate
CID 174779878
N,N-dimethylformamide;methylsulfanylmethane
CID 158808099
N,N-dimethylformamide;gold;hydrochloride
CID 174891065
3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
CID 139162648
CID 159352431
CID 159352431
N,N-bis(2,2,6,6-tetramethylpiperidin-4-yl)formamide
CID 14419062
(2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane
CID 139079648

Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate?
The IUPAC name of cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate (CID 139149736) is cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate.
What is the SMILES notation for cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate?
The canonical SMILES for cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate is CN(C)C=O.C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.N#CN=C=[N-].N#CN=C=[N-].N#C[N-]C#N.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate?
The InChIKey is ODYPZNPXVIHNCY-XOADBMTPSA-M. The full InChI is InChI=1S/2C16H36N4.C3H7NO.3C2N3.ClHO4.2Ni/c2*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;1-4(2)3-5;3*3-1-5-2-4;2-1(3,4)5;;/h2*13-14,17-20H,7-12H2,1-6H3;3H,1-2H3;;;;(H,2,3,4,5);;/q;;;3*-1;;2*+2/p-1/t2*13-,14-;;;;;;;/m00......./s1.
What are the key properties of cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate?
cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate has a molecular weight of 1057.04 g/mol, XLogP of -1.37, 1 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate is sourced from PubChem (CID 139149736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).