bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)

C24H38N8NiS2+4 — CID 5036858

IUPACbis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)
SMILESCCN(CC)C([SH2+])=NN=C(C)c1ccccn1.CCN(CC)C([SH2+])=NN=C(C)c1ccccn1.[Ni+2]
InChIInChI=1S/2C12H18N4S.Ni/c2*1-4-16(5-2)12(17)15-14-10(3)11-8-6-7-9-13-11;/h2*6-9H,4-5H2,1-3H3,(H,15,17);/q;;+2/p+2
InChIKeyLAQJEXICUOCUOK-UHFFFAOYSA-P
MW561.45 g/mol
LogP3.03
Rot. Bonds8

About bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)

bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+) (PubChem CID 5036858) has the molecular formula C24H38N8NiS2+4 and a molecular weight of 561.45 g/mol. Its IUPAC name is bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+).

Molecular Properties

Compound Namebis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)
PubChem CID5036858
Molecular FormulaC24H38N8NiS2+4
Molecular Weight561.45 g/mol
Exact Mass560.20
IUPAC Namebis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)
SMILESCCN(CC)C([SH2+])=NN=C(C)c1ccccn1.CCN(CC)C([SH2+])=NN=C(C)c1ccccn1.[Ni+2]
InChIInChI=1S/2C12H18N4S.Ni/c2*1-4-16(5-2)12(17)15-14-10(3)11-8-6-7-9-13-11;/h2*6-9H,4-5H2,1-3H3,(H,15,17);/q;;+2/p+2
InChIKeyLAQJEXICUOCUOK-UHFFFAOYSA-P
XLogP3.03
TPSA81.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium
CID 50909621
CID 152756166
CID 152756166
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
[(E)-1-pyridin-2-ylethylideneamino]methanol
CID 121226769
1-pyridin-2-yl-N-[3-(1-pyridin-2-ylethylideneamino)propyl]ethanimine
CID 14907728
N-butyl-1-pyridin-2-ylethanimine
CID 583773
N-(2,6-diethylphenyl)-1-pyridin-2-ylethanimine;nickel(2+)
CID 158562372
copper;(E)-benzylsulfanyl-[(E)-1-pyridin-2-ylethylidenehydrazinylidene]-sulfidomethane;chloride
CID 139024330
N-methoxy-1-pyridin-2-ylethanimine
CID 87078601
N-[2,2-dimethyl-3-(1-pyridin-2-ylethylideneamino)propyl]-1-pyridin-2-ylethanimine
CID 102087049
N-(3-methylpentan-2-yl)-1-pyridin-2-ylethanimine
CID 90268587
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440

Frequently Asked Questions

What is the IUPAC name of bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)?
The IUPAC name of bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+) (CID 5036858) is bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+).
What is the SMILES notation for bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)?
The canonical SMILES for bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+) is CCN(CC)C([SH2+])=NN=C(C)c1ccccn1.CCN(CC)C([SH2+])=NN=C(C)c1ccccn1.[Ni+2].
What is the InChIKey of bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)?
The InChIKey is LAQJEXICUOCUOK-UHFFFAOYSA-P. The full InChI is InChI=1S/2C12H18N4S.Ni/c2*1-4-16(5-2)12(17)15-14-10(3)11-8-6-7-9-13-11;/h2*6-9H,4-5H2,1-3H3,(H,15,17);/q;;+2/p+2.
What are the key properties of bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)?
bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+) has a molecular weight of 561.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+) is sourced from PubChem (CID 5036858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).