[amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium

C19H23ClN5O+ — CID 53431941

IUPAC[amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium
SMILESN#C/[N+](=C(\N)NCCCCCCOc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-24-19(22)25(15-21)17-9-12-23-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,24)/p+1
InChIKeyFQXDODUOEAEHQF-UHFFFAOYSA-O
MW372.88 g/mol
LogP3.40
Rot. Bonds9

About [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium

[amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium (PubChem CID 53431941) has the molecular formula C19H23ClN5O+ and a molecular weight of 372.88 g/mol. Its IUPAC name is [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium.

Molecular Properties

Compound Name[amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium
PubChem CID53431941
Molecular FormulaC19H23ClN5O+
Molecular Weight372.88 g/mol
Exact Mass372.16
IUPAC Name[amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium
SMILESN#C/[N+](=C(\N)NCCCCCCOc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-24-19(22)25(15-21)17-9-12-23-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,24)/p+1
InChIKeyFQXDODUOEAEHQF-UHFFFAOYSA-O
XLogP3.40
TPSA86.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-chlorophenoxy)hexyl]-3-pyridin-4-ylurea
CID 67416108
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
1-[6-(4-chlorophenoxy)hexyl]-1-ethyl-2-pyridin-4-ylguanidine
CID 70297142
N-[4-(4-chlorophenoxy)butyl]-2-(4-nitrophenoxy)acetamide
CID 24552477
N-methyl-4-pyridin-4-yloxybutan-1-amine
CID 174683460
2-(pyridine-4-carbonylamino)ethyl 2-(4-chlorophenoxy)acetate
CID 3405272
5-(4-chlorophenoxy)-N-propylpentan-1-amine
CID 62454599
N-[4-(4-chlorophenoxy)butyl]cyclopropanamine
CID 62454256
2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide
CID 151247983
N-[4-(4-chlorophenoxy)butyl]-2-fluorobenzamide
CID 17459278
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611

Frequently Asked Questions

What is the IUPAC name of [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium?
The IUPAC name of [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium (CID 53431941) is [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium.
What is the SMILES notation for [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium?
The canonical SMILES for [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium is N#C/[N+](=C(\N)NCCCCCCOc1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium?
The InChIKey is FQXDODUOEAEHQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-24-19(22)25(15-21)17-9-12-23-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,24)/p+1.
What are the key properties of [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium?
[amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium has a molecular weight of 372.88 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium is sourced from PubChem (CID 53431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).