bis[2-(phenylazaniumyl)ethyl]azanium trichloride

C16H24Cl3N3 — CID 11349076

IUPACbis[2-(phenylazaniumyl)ethyl]azanium trichloride
SMILES[Cl-].[Cl-].[Cl-].c1ccc([NH2+]CC[NH2+]CC[NH2+]c2ccccc2)cc1
InChIInChI=1S/C16H21N3.3ClH/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16;;;/h1-10,17-19H,11-14H2;3*1H
InChIKeyALFSRSDLOUOTPK-UHFFFAOYSA-N
MW364.75 g/mol
LogP-9.65
Rot. Bonds8

About bis[2-(phenylazaniumyl)ethyl]azanium trichloride

bis[2-(phenylazaniumyl)ethyl]azanium trichloride (PubChem CID 11349076) has the molecular formula C16H24Cl3N3 and a molecular weight of 364.75 g/mol. Its IUPAC name is bis[2-(phenylazaniumyl)ethyl]azanium trichloride.

Molecular Properties

Compound Namebis[2-(phenylazaniumyl)ethyl]azanium trichloride
PubChem CID11349076
Molecular FormulaC16H24Cl3N3
Molecular Weight364.75 g/mol
Exact Mass363.10
IUPAC Namebis[2-(phenylazaniumyl)ethyl]azanium trichloride
SMILES[Cl-].[Cl-].[Cl-].c1ccc([NH2+]CC[NH2+]CC[NH2+]c2ccccc2)cc1
InChIInChI=1S/C16H21N3.3ClH/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16;;;/h1-10,17-19H,11-14H2;3*1H
InChIKeyALFSRSDLOUOTPK-UHFFFAOYSA-N
XLogP-9.65
TPSA49.83 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 5-9.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(phenylazaniumyl)ethyl]azanium trichloride?
The IUPAC name of bis[2-(phenylazaniumyl)ethyl]azanium trichloride (CID 11349076) is bis[2-(phenylazaniumyl)ethyl]azanium trichloride.
What is the SMILES notation for bis[2-(phenylazaniumyl)ethyl]azanium trichloride?
The canonical SMILES for bis[2-(phenylazaniumyl)ethyl]azanium trichloride is [Cl-].[Cl-].[Cl-].c1ccc([NH2+]CC[NH2+]CC[NH2+]c2ccccc2)cc1.
What is the InChIKey of bis[2-(phenylazaniumyl)ethyl]azanium trichloride?
The InChIKey is ALFSRSDLOUOTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3.3ClH/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16;;;/h1-10,17-19H,11-14H2;3*1H.
What are the key properties of bis[2-(phenylazaniumyl)ethyl]azanium trichloride?
bis[2-(phenylazaniumyl)ethyl]azanium trichloride has a molecular weight of 364.75 g/mol, XLogP of -9.65, 8 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(phenylazaniumyl)ethyl]azanium trichloride is sourced from PubChem (CID 11349076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).