2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide

C29H36Br2N2 — CID 11261638

IUPAC2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C29H36N2.2BrH/c1(2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30)3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31;;/h8-11,14-19,22-25H,1-7,12-13,20-21H2;2*1H/q+2;;/p-2
InChIKeyZPBHQPNFUBDTFU-UHFFFAOYSA-L
MW572.43 g/mol
LogP0.79
Rot. Bonds12

About 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide

2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide (PubChem CID 11261638) has the molecular formula C29H36Br2N2 and a molecular weight of 572.43 g/mol. Its IUPAC name is 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide
PubChem CID11261638
Molecular FormulaC29H36Br2N2
Molecular Weight572.43 g/mol
Exact Mass570.12
IUPAC Name2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C29H36N2.2BrH/c1(2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30)3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31;;/h8-11,14-19,22-25H,1-7,12-13,20-21H2;2*1H/q+2;;/p-2
InChIKeyZPBHQPNFUBDTFU-UHFFFAOYSA-L
XLogP0.79
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.43
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide?
The IUPAC name of 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide (CID 11261638) is 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide?
The canonical SMILES for 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide is [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide?
The InChIKey is ZPBHQPNFUBDTFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H36N2.2BrH/c1(2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30)3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31;;/h8-11,14-19,22-25H,1-7,12-13,20-21H2;2*1H/q+2;;/p-2.
What are the key properties of 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide?
2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide has a molecular weight of 572.43 g/mol, XLogP of 0.79, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-isoquinolin-2-ium-2-ylundecyl)isoquinolin-2-ium dibromide is sourced from PubChem (CID 11261638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).