bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride

C22H38Cl2FeN2 — CID 146680180

IUPACbis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride
SMILESC[N+](C)(C)CCCc1cc[cH-]c1.C[N+](C)(C)CCCc1cc[cH-]c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/2C11H19N.2ClH.Fe/c2*1-12(2,3)10-6-9-11-7-4-5-8-11;;;/h2*4-5,7-8H,6,9-10H2,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyFJOZKECBRJESSW-UHFFFAOYSA-L
MW457.31 g/mol
LogP-1.91
Rot. Bonds8

About bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride

bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride (PubChem CID 146680180) has the molecular formula C22H38Cl2FeN2 and a molecular weight of 457.31 g/mol. Its IUPAC name is bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride.

Molecular Properties

Compound Namebis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride
PubChem CID146680180
Molecular FormulaC22H38Cl2FeN2
Molecular Weight457.31 g/mol
Exact Mass456.18
IUPAC Namebis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride
SMILESC[N+](C)(C)CCCc1cc[cH-]c1.C[N+](C)(C)CCCc1cc[cH-]c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/2C11H19N.2ClH.Fe/c2*1-12(2,3)10-6-9-11-7-4-5-8-11;;;/h2*4-5,7-8H,6,9-10H2,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyFJOZKECBRJESSW-UHFFFAOYSA-L
XLogP-1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 134837117
CID 134837117
bis(2-butylcyclopenta-1,3-diene);carbanide;disilylidenezirconium;chloride
CID 161149505
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073
cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)
CID 131725752
cyclopenta-1,3-diene;S-(16-cyclopenta-1,4-dien-1-ylhexadecyl) ethanethioate;iron(2+)
CID 131725753
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
trimethyl-[4-(trimethylazaniumyl)butyl]azanium dihydroxide
CID 12712148
hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate
CID 139716548
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921

Frequently Asked Questions

What is the IUPAC name of bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride?
The IUPAC name of bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride (CID 146680180) is bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride.
What is the SMILES notation for bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride?
The canonical SMILES for bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride is C[N+](C)(C)CCCc1cc[cH-]c1.C[N+](C)(C)CCCc1cc[cH-]c1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride?
The InChIKey is FJOZKECBRJESSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H19N.2ClH.Fe/c2*1-12(2,3)10-6-9-11-7-4-5-8-11;;;/h2*4-5,7-8H,6,9-10H2,1-3H3;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride?
bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride has a molecular weight of 457.31 g/mol, XLogP of -1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclopenta-1,4-dien-1-ylpropyl(trimethyl)azanium);iron(2+);dichloride is sourced from PubChem (CID 146680180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).