4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide

C21H23N5 — CID 158492866

IUPAC4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(CCCCC)ncc3ccccc23)cc1
InChIInChI=1S/C21H23N5/c1-2-3-4-9-19-20(18-8-6-5-7-16(18)14-24-19)26-25-17-12-10-15(11-13-17)21(22)23/h5-8,10-14H,2-4,9H2,1H3,(H3,22,23)/b26-25+
InChIKeyUECUYLPGFOYOSK-OCEACIFDSA-N
MW345.45 g/mol
LogP5.67
Rot. Bonds7

About 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide

4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide (PubChem CID 158492866) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
PubChem CID158492866
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(CCCCC)ncc3ccccc23)cc1
InChIInChI=1S/C21H23N5/c1-2-3-4-9-19-20(18-8-6-5-7-16(18)14-24-19)26-25-17-12-10-15(11-13-17)21(22)23/h5-8,10-14H,2-4,9H2,1H3,(H3,22,23)/b26-25+
InChIKeyUECUYLPGFOYOSK-OCEACIFDSA-N
XLogP5.67
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(3-aminoisoquinolin-4-yl)ethenyl]-N'-hydroxybenzenecarboximidamide;4-[[3-(2-cyclopropylethyl)isoquinolin-4-yl]diazenyl]benzenecarboximidamide;4-[[3-(cyclopropylmethyl)isoquinolin-4-yl]diazenyl]benzenecarboximidamide;4-[[3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide;4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 172955357
4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 118687485
4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine
CID 162249552
4-chloro-3-octylisoquinoline
CID 135041207
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate
CID 158391441
4-[4-(4-pentylcyclohexyl)butyl]benzenecarboximidamide
CID 18965918
4-butoxybenzenecarboximidamide
CID 3015454
4-octoxybenzenecarboximidamide
CID 3302492
3-pentylphenanthridine
CID 159687285
4-hexylsulfanylbenzenecarboximidamide
CID 54310899
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
CID 22056928

Frequently Asked Questions

What is the IUPAC name of 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide (CID 158492866) is 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/c2c(CCCCC)ncc3ccccc23)cc1.
What is the InChIKey of 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The InChIKey is UECUYLPGFOYOSK-OCEACIFDSA-N. The full InChI is InChI=1S/C21H23N5/c1-2-3-4-9-19-20(18-8-6-5-7-16(18)14-24-19)26-25-17-12-10-15(11-13-17)21(22)23/h5-8,10-14H,2-4,9H2,1H3,(H3,22,23)/b26-25+.
What are the key properties of 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide has a molecular weight of 345.45 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide is sourced from PubChem (CID 158492866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).