2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide

C30H40Br2N4 — CID 11227336

IUPAC2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide
SMILESNc1c2ccccc2cc[n+]1CCCCCCCCCCCC[n+]1ccc2ccccc2c1N.[Br-].[Br-]
InChIInChI=1S/C30H38N4.2BrH/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;2*1H
InChIKeyROCDPNYZNMYPRI-UHFFFAOYSA-N
MW616.49 g/mol
LogP0.34
Rot. Bonds13

About 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide

2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide (PubChem CID 11227336) has the molecular formula C30H40Br2N4 and a molecular weight of 616.49 g/mol. Its IUPAC name is 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide.

Molecular Properties

Compound Name2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide
PubChem CID11227336
Molecular FormulaC30H40Br2N4
Molecular Weight616.49 g/mol
Exact Mass614.16
IUPAC Name2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide
SMILESNc1c2ccccc2cc[n+]1CCCCCCCCCCCC[n+]1ccc2ccccc2c1N.[Br-].[Br-]
InChIInChI=1S/C30H38N4.2BrH/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;2*1H
InChIKeyROCDPNYZNMYPRI-UHFFFAOYSA-N
XLogP0.34
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.49
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide?
The IUPAC name of 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide (CID 11227336) is 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide.
What is the SMILES notation for 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide?
The canonical SMILES for 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide is Nc1c2ccccc2cc[n+]1CCCCCCCCCCCC[n+]1ccc2ccccc2c1N.[Br-].[Br-].
What is the InChIKey of 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide?
The InChIKey is ROCDPNYZNMYPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4.2BrH/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;2*1H.
What are the key properties of 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide?
2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide has a molecular weight of 616.49 g/mol, XLogP of 0.34, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1-aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide is sourced from PubChem (CID 11227336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).