2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide

C30H39BrN4 — CID 45263572

IUPAC2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide
SMILESBr.[H]/N=c1/c2ccccc2ccn1CCCCCCCCCCCCn1ccc2ccccc2/c1=N/[H]
InChIInChI=1S/C30H38N4.BrH/c31-29-27-17-11-9-15-25(27)19-23-33(29)21-13-7-5-3-1-2-4-6-8-14-22-34-24-20-26-16-10-12-18-28(26)30(34)32;/h9-12,15-20,23-24,31-32H,1-8,13-14,21-22H2;1H/b31-29-,32-30-;
InChIKeyIEZAHWIDWIPIJM-RMOHLRFISA-N
MW535.57 g/mol
LogP7.73
Rot. Bonds13

About 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide

2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide (PubChem CID 45263572) has the molecular formula C30H39BrN4 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide.

Molecular Properties

Compound Name2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide
PubChem CID45263572
Molecular FormulaC30H39BrN4
Molecular Weight535.57 g/mol
Exact Mass534.24
IUPAC Name2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide
SMILESBr.[H]/N=c1/c2ccccc2ccn1CCCCCCCCCCCCn1ccc2ccccc2/c1=N/[H]
InChIInChI=1S/C30H38N4.BrH/c31-29-27-17-11-9-15-25(27)19-23-33(29)21-13-7-5-3-1-2-4-6-8-14-22-34-24-20-26-16-10-12-18-28(26)30(34)32;/h9-12,15-20,23-24,31-32H,1-8,13-14,21-22H2;1H/b31-29-,32-30-;
InChIKeyIEZAHWIDWIPIJM-RMOHLRFISA-N
XLogP7.73
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide?
The IUPAC name of 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide (CID 45263572) is 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide.
What is the SMILES notation for 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide?
The canonical SMILES for 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide is Br.[H]/N=c1/c2ccccc2ccn1CCCCCCCCCCCCn1ccc2ccccc2/c1=N/[H].
What is the InChIKey of 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide?
The InChIKey is IEZAHWIDWIPIJM-RMOHLRFISA-N. The full InChI is InChI=1S/C30H38N4.BrH/c31-29-27-17-11-9-15-25(27)19-23-33(29)21-13-7-5-3-1-2-4-6-8-14-22-34-24-20-26-16-10-12-18-28(26)30(34)32;/h9-12,15-20,23-24,31-32H,1-8,13-14,21-22H2;1H/b31-29-,32-30-;.
What are the key properties of 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide?
2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide has a molecular weight of 535.57 g/mol, XLogP of 7.73, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1-iminoisoquinolin-2-yl)dodecyl]isoquinolin-1-imine;hydrobromide is sourced from PubChem (CID 45263572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).