gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate

C18H24GaN11O3S2 — CID 42631898

IUPACgallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate
SMILESCC/N=C(/[S-])N/N=C(\N)c1ccccn1.CC/N=C(\[S-])N/N=C(\N)c1ccccn1.O=[N+]([O-])[O-].[Ga+3]
InChIInChI=1S/2C9H13N5S.Ga.NO3/c2*1-2-11-9(15)14-13-8(10)7-5-3-4-6-12-7;;2-1(3)4/h2*3-6H,2H2,1H3,(H2,10,13)(H2,11,14,15);;/q;;+3;-1/p-2
InChIKeyGWXHTUOVNVIFKO-UHFFFAOYSA-L
MW576.32 g/mol
LogP-0.19
Rot. Bonds6

About gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate

gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate (PubChem CID 42631898) has the molecular formula C18H24GaN11O3S2 and a molecular weight of 576.32 g/mol. Its IUPAC name is gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate.

Molecular Properties

Compound Namegallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate
PubChem CID42631898
Molecular FormulaC18H24GaN11O3S2
Molecular Weight576.32 g/mol
Exact Mass575.08
IUPAC Namegallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate
SMILESCC/N=C(/[S-])N/N=C(\N)c1ccccn1.CC/N=C(\[S-])N/N=C(\N)c1ccccn1.O=[N+]([O-])[O-].[Ga+3]
InChIInChI=1S/2C9H13N5S.Ga.NO3/c2*1-2-11-9(15)14-13-8(10)7-5-3-4-6-12-7;;2-1(3)4/h2*3-6H,2H2,1H3,(H2,10,13)(H2,11,14,15);;/q;;+3;-1/p-2
InChIKeyGWXHTUOVNVIFKO-UHFFFAOYSA-L
XLogP-0.19
TPSA217.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate?
The IUPAC name of gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate (CID 42631898) is gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate.
What is the SMILES notation for gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate?
The canonical SMILES for gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate is CC/N=C(/[S-])N/N=C(\N)c1ccccn1.CC/N=C(\[S-])N/N=C(\N)c1ccccn1.O=[N+]([O-])[O-].[Ga+3].
What is the InChIKey of gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate?
The InChIKey is GWXHTUOVNVIFKO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13N5S.Ga.NO3/c2*1-2-11-9(15)14-13-8(10)7-5-3-4-6-12-7;;2-1(3)4/h2*3-6H,2H2,1H3,(H2,10,13)(H2,11,14,15);;/q;;+3;-1/p-2.
What are the key properties of gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate?
gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate has a molecular weight of 576.32 g/mol, XLogP of -0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate is sourced from PubChem (CID 42631898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).