1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide

C20H18Br2N2 — CID 53422079

IUPAC1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CC[n+]1cccc2ccccc21
InChIInChI=1S/C20H18N2.2BrH/c1-3-11-19-17(7-1)9-5-13-21(19)15-16-22-14-6-10-18-8-2-4-12-20(18)22;;/h1-14H,15-16H2;2*1H/q+2;;/p-2
InChIKeyZLVQVXGPNAMFMQ-UHFFFAOYSA-L
MW446.19 g/mol
LogP-2.72
Rot. Bonds3

About 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide

1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide (PubChem CID 53422079) has the molecular formula C20H18Br2N2 and a molecular weight of 446.19 g/mol. Its IUPAC name is 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
PubChem CID53422079
Molecular FormulaC20H18Br2N2
Molecular Weight446.19 g/mol
Exact Mass443.98
IUPAC Name1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CC[n+]1cccc2ccccc21
InChIInChI=1S/C20H18N2.2BrH/c1-3-11-19-17(7-1)9-5-13-21(19)15-16-22-14-6-10-18-8-2-4-12-20(18)22;;/h1-14H,15-16H2;2*1H/q+2;;/p-2
InChIKeyZLVQVXGPNAMFMQ-UHFFFAOYSA-L
XLogP-2.72
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide?
The IUPAC name of 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide (CID 53422079) is 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide.
What is the SMILES notation for 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide?
The canonical SMILES for 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CC[n+]1cccc2ccccc21.
What is the InChIKey of 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide?
The InChIKey is ZLVQVXGPNAMFMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H18N2.2BrH/c1-3-11-19-17(7-1)9-5-13-21(19)15-16-22-14-6-10-18-8-2-4-12-20(18)22;;/h1-14H,15-16H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide?
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide has a molecular weight of 446.19 g/mol, XLogP of -2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide is sourced from PubChem (CID 53422079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).