bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate

C30H28ClFeN10O4S2 — CID 11974022

About bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate

bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate (PubChem CID 11974022) has the molecular formula C30H28ClFeN10O4S2 and a molecular weight of 748.05 g/mol. Its IUPAC name is bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate.

Molecular Properties

• Compound Name: bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate
• PubChem CID: 11974022
• Molecular Formula: C30H28ClFeN10O4S2
• Molecular Weight: 748.05 g/mol
• Exact Mass: 747.08
• IUPAC Name: bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate
• SMILES: C=CC/N=C(/[S-])NN=C(c1ccccn1)c1ccccn1.C=CC/N=C(\[S-])NN=C(c1ccccn1)c1ccccn1.[Fe+3].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C15H15N5S.ClHO4.Fe/c2*1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13;2-1(3,4)5;/h2*2-8,10-11H,1,9H2,(H2,18,20,21);(H,2,3,4,5);/q;;;+3/p-3
• InChIKey: VFIOKIXAPYDBMP-UHFFFAOYSA-K
• XLogP: -0.94
• TPSA: 217.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.05
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate?

The IUPAC name of bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate (CID 11974022) is bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate.

What is the SMILES notation for bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate?

The canonical SMILES for bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate is C=CC/N=C(/[S-])NN=C(c1ccccn1)c1ccccn1.C=CC/N=C(\[S-])NN=C(c1ccccn1)c1ccccn1.[Fe+3].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate?

The InChIKey is VFIOKIXAPYDBMP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H15N5S.ClHO4.Fe/c2*1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13;2-1(3,4)5;/h2*2-8,10-11H,1,9H2,(H2,18,20,21);(H,2,3,4,5);/q;;;+3/p-3.

What are the key properties of bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate?

bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate has a molecular weight of 748.05 g/mol, XLogP of -0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate is sourced from PubChem (CID 11974022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).