[amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride

C10H16ClN5 — CID 163325156

IUPAC[amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride
SMILESCC/[N+](=C(/N)N=C(N)N)c1ccccc1.[Cl-]
InChIInChI=1S/C10H15N5.ClH/c1-2-15(10(13)14-9(11)12)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H5,11,12,13,14);1H
InChIKeyFYHMJIORIOSNTG-UHFFFAOYSA-N
MW241.73 g/mol
LogP-3.06
Rot. Bonds2

About [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride

[amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride (PubChem CID 163325156) has the molecular formula C10H16ClN5 and a molecular weight of 241.73 g/mol. Its IUPAC name is [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride.

Molecular Properties

Compound Name[amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride
PubChem CID163325156
Molecular FormulaC10H16ClN5
Molecular Weight241.73 g/mol
Exact Mass241.11
IUPAC Name[amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride
SMILESCC/[N+](=C(/N)N=C(N)N)c1ccccc1.[Cl-]
InChIInChI=1S/C10H15N5.ClH/c1-2-15(10(13)14-9(11)12)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H5,11,12,13,14);1H
InChIKeyFYHMJIORIOSNTG-UHFFFAOYSA-N
XLogP-3.06
TPSA93.43 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.73
LogP ≤ 5-3.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride?
The IUPAC name of [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride (CID 163325156) is [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride.
What is the SMILES notation for [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride?
The canonical SMILES for [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride is CC/[N+](=C(/N)N=C(N)N)c1ccccc1.[Cl-].
What is the InChIKey of [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride?
The InChIKey is FYHMJIORIOSNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5.ClH/c1-2-15(10(13)14-9(11)12)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H5,11,12,13,14);1H.
What are the key properties of [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride?
[amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride has a molecular weight of 241.73 g/mol, XLogP of -3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(diaminomethylideneamino)methylidene]-ethyl-phenylazanium chloride is sourced from PubChem (CID 163325156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).