CID 162298685

C9H45Cl3N18Ru4-11 — CID 162298685

IUPAC—
SMILESCl[Ru].Cl[Ru]=[N+]=[Ru]Cl.[CH3-].[NH-]CC[NH-].[NH-]CC[NH-].[NH-]CC[NH-].[NH-]CC[NH-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[Ru+6]
InChIInChI=1S/4C2H6N2.CH3.3ClH.9H2N.N.4Ru/c4*3-1-2-4;;;;;;;;;;;;;;;;;;/h4*3-4H,1-2H2;1H3;3*1H;9*1H2;;;;;/q4*-2;-1;;;;9*-1;4*+1;+6/p-3
InChIKeyXWYLFFZSVDXAMR-UHFFFAOYSA-K
MW916.22 g/mol
LogP12.85
Rot. Bonds4

About CID 162298685

CID 162298685 (PubChem CID 162298685) has the molecular formula C9H45Cl3N18Ru4-11 and a molecular weight of 916.22 g/mol.

Molecular Properties

Compound NameCID 162298685
PubChem CID162298685
Molecular FormulaC9H45Cl3N18Ru4-11
Molecular Weight916.22 g/mol
Exact Mass917.94
IUPAC Name—
SMILESCl[Ru].Cl[Ru]=[N+]=[Ru]Cl.[CH3-].[NH-]CC[NH-].[NH-]CC[NH-].[NH-]CC[NH-].[NH-]CC[NH-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[Ru+6]
InChIInChI=1S/4C2H6N2.CH3.3ClH.9H2N.N.4Ru/c4*3-1-2-4;;;;;;;;;;;;;;;;;;/h4*3-4H,1-2H2;1H3;3*1H;9*1H2;;;;;/q4*-2;-1;;;;9*-1;4*+1;+6/p-3
InChIKeyXWYLFFZSVDXAMR-UHFFFAOYSA-K
XLogP12.85
TPSA506.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.22
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162298685?
The IUPAC name of CID 162298685 (CID 162298685) is not available.
What is the SMILES notation for CID 162298685?
The canonical SMILES for CID 162298685 is Cl[Ru].Cl[Ru]=[N+]=[Ru]Cl.[CH3-].[NH-]CC[NH-].[NH-]CC[NH-].[NH-]CC[NH-].[NH-]CC[NH-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[Ru+6].
What is the InChIKey of CID 162298685?
The InChIKey is XWYLFFZSVDXAMR-UHFFFAOYSA-K. The full InChI is InChI=1S/4C2H6N2.CH3.3ClH.9H2N.N.4Ru/c4*3-1-2-4;;;;;;;;;;;;;;;;;;/h4*3-4H,1-2H2;1H3;3*1H;9*1H2;;;;;/q4*-2;-1;;;;9*-1;4*+1;+6/p-3.
What are the key properties of CID 162298685?
CID 162298685 has a molecular weight of 916.22 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162298685 is sourced from PubChem (CID 162298685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).