bis(2,3-dihydro-1H-indol-1-ium) dichloride

C16H20Cl2N2 — CID 134692240

IUPACbis(2,3-dihydro-1H-indol-1-ium) dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)CC[NH2+]2.c1ccc2c(c1)CC[NH2+]2
InChIInChI=1S/2C8H9N.2ClH/c2*1-2-4-8-7(3-1)5-6-9-8;;/h2*1-4,9H,5-6H2;2*1H
InChIKeyYGTWBPAVXOHJMU-UHFFFAOYSA-N
MW311.26 g/mol
LogP-5.12
Rot. Bonds

About bis(2,3-dihydro-1H-indol-1-ium) dichloride

bis(2,3-dihydro-1H-indol-1-ium) dichloride (PubChem CID 134692240) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is bis(2,3-dihydro-1H-indol-1-ium) dichloride.

Molecular Properties

Compound Namebis(2,3-dihydro-1H-indol-1-ium) dichloride
PubChem CID134692240
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Namebis(2,3-dihydro-1H-indol-1-ium) dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)CC[NH2+]2.c1ccc2c(c1)CC[NH2+]2
InChIInChI=1S/2C8H9N.2ClH/c2*1-2-4-8-7(3-1)5-6-9-8;;/h2*1-4,9H,5-6H2;2*1H
InChIKeyYGTWBPAVXOHJMU-UHFFFAOYSA-N
XLogP-5.12
TPSA33.22 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 5-5.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(2,3-dihydro-1H-indol-1-ium) dichloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydro-1H-indol-1-ium) dichloride?
The IUPAC name of bis(2,3-dihydro-1H-indol-1-ium) dichloride (CID 134692240) is bis(2,3-dihydro-1H-indol-1-ium) dichloride.
What is the SMILES notation for bis(2,3-dihydro-1H-indol-1-ium) dichloride?
The canonical SMILES for bis(2,3-dihydro-1H-indol-1-ium) dichloride is [Cl-].[Cl-].c1ccc2c(c1)CC[NH2+]2.c1ccc2c(c1)CC[NH2+]2.
What is the InChIKey of bis(2,3-dihydro-1H-indol-1-ium) dichloride?
The InChIKey is YGTWBPAVXOHJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9N.2ClH/c2*1-2-4-8-7(3-1)5-6-9-8;;/h2*1-4,9H,5-6H2;2*1H.
What are the key properties of bis(2,3-dihydro-1H-indol-1-ium) dichloride?
bis(2,3-dihydro-1H-indol-1-ium) dichloride has a molecular weight of 311.26 g/mol, XLogP of -5.12, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydro-1H-indol-1-ium) dichloride is sourced from PubChem (CID 134692240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).