[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide

C14H20N7NiS- — CID 3433907

IUPAC[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccn1)N1CCCCCC1.[N-]=[N+]=[N-].[Ni]
InChIInChI=1S/C14H20N4S.N3.Ni/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;1-3-2;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,15,17,19);;/q;-1;
InChIKeyVGQQDIZPZPYBIT-UHFFFAOYSA-N
MW377.12 g/mol
LogP3.29
Rot. Bonds2

About [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide

[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide (PubChem CID 3433907) has the molecular formula C14H20N7NiS- and a molecular weight of 377.12 g/mol. Its IUPAC name is [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide.

Molecular Properties

Compound Name[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide
PubChem CID3433907
Molecular FormulaC14H20N7NiS-
Molecular Weight377.12 g/mol
Exact Mass376.09
IUPAC Name[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccn1)N1CCCCCC1.[N-]=[N+]=[N-].[Ni]
InChIInChI=1S/C14H20N4S.N3.Ni/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;1-3-2;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,15,17,19);;/q;-1;
InChIKeyVGQQDIZPZPYBIT-UHFFFAOYSA-N
XLogP3.29
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bismuth;[(4-methylpiperidin-1-yl)-sulfoniumylidenemethyl]-[(Z)-1-pyridin-2-ylethylideneamino]azanide;[(4-methylpiperidin-1-yl)-sulfoniumylidenemethyl]-[(E)-1-pyridin-2-ylethylideneamino]azanide;nitrate
CID 23350968
gallium bis([amino(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide)
CID 3746529
copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3764126
[(cyclopentylamino)-sulfoniumylidenemethyl]-(1-pyridin-2-ylethylideneamino)azanide;dichlorocopper
CID 135469415
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
copper [(dipropylamino)-sulfoniumylidenemethyl]-(1-pyridin-2-ylethylideneamino)azanide
CID 3852051
bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc
CID 5016029
[anilino(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;dibromozinc
CID 135502860
CID 50935686
CID 50935686
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
CID 101170127

Frequently Asked Questions

What is the IUPAC name of [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide?
The IUPAC name of [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide (CID 3433907) is [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide.
What is the SMILES notation for [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide?
The canonical SMILES for [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide is [H]/[S+]=C(/[N-]N=C(C)c1ccccn1)N1CCCCCC1.[N-]=[N+]=[N-].[Ni].
What is the InChIKey of [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide?
The InChIKey is VGQQDIZPZPYBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S.N3.Ni/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;1-3-2;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,15,17,19);;/q;-1;.
What are the key properties of [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide?
[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide has a molecular weight of 377.12 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide is sourced from PubChem (CID 3433907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).