4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide

C19H19BrN6 — CID 118687505

IUPAC4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C19H19BrN6/c1-11(2)24-18(21)12-4-7-15(8-5-12)25-26-17-16-9-14(20)6-3-13(16)10-23-19(17)22/h3-11H,1-2H3,(H2,21,24)(H2,22,23)/b26-25+
InChIKeyVJGWYNAZOWJAHX-OCEACIFDSA-N
MW411.31 g/mol
LogP5.11
Rot. Bonds4

About 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide

4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 118687505) has the molecular formula C19H19BrN6 and a molecular weight of 411.31 g/mol. Its IUPAC name is 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide
PubChem CID118687505
Molecular FormulaC19H19BrN6
Molecular Weight411.31 g/mol
Exact Mass410.09
IUPAC Name4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C19H19BrN6/c1-11(2)24-18(21)12-4-7-15(8-5-12)25-26-17-16-9-14(20)6-3-13(16)10-23-19(17)22/h3-11H,1-2H3,(H2,21,24)(H2,22,23)/b26-25+
InChIKeyVJGWYNAZOWJAHX-OCEACIFDSA-N
XLogP5.11
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide (CID 118687505) is 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide is CC(C)/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is VJGWYNAZOWJAHX-OCEACIFDSA-N. The full InChI is InChI=1S/C19H19BrN6/c1-11(2)24-18(21)12-4-7-15(8-5-12)25-26-17-16-9-14(20)6-3-13(16)10-23-19(17)22/h3-11H,1-2H3,(H2,21,24)(H2,22,23)/b26-25+.
What are the key properties of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide?
4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 411.31 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 118687505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).