1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide

C26H30Br2N2 — CID 54581375

IUPAC1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C26H30N2.2BrH/c1(3-9-19-27-21-11-15-23-13-5-7-17-25(23)27)2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28;;/h5-8,11-18,21-22H,1-4,9-10,19-20H2;2*1H/q+2;;/p-2
InChIKeyYNPJVSIIZLKGIG-UHFFFAOYSA-L
MW530.35 g/mol
LogP-0.38
Rot. Bonds9

About 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide

1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide (PubChem CID 54581375) has the molecular formula C26H30Br2N2 and a molecular weight of 530.35 g/mol. Its IUPAC name is 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
PubChem CID54581375
Molecular FormulaC26H30Br2N2
Molecular Weight530.35 g/mol
Exact Mass528.08
IUPAC Name1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C26H30N2.2BrH/c1(3-9-19-27-21-11-15-23-13-5-7-17-25(23)27)2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28;;/h5-8,11-18,21-22H,1-4,9-10,19-20H2;2*1H/q+2;;/p-2
InChIKeyYNPJVSIIZLKGIG-UHFFFAOYSA-L
XLogP-0.38
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 5-0.38
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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Related Compounds

1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
CID 13422438
CID 13422438
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
CID 72724908
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
CID 72721562
1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
CID 24743102
4-quinolin-1-ium-1-ylbutyl acetate
CID 68782899
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
CID 54580374
1-(2-chloroethyl)quinolin-1-ium perchlorate
CID 44887346
1-[5-(2-aminopyridin-1-ium-1-yl)pentyl]pyridin-1-ium-2-amine dibromide
CID 138811091
1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide
CID 46851523
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224

Frequently Asked Questions

What is the IUPAC name of 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide?
The IUPAC name of 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide (CID 54581375) is 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide.
What is the SMILES notation for 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide?
The canonical SMILES for 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21.
What is the InChIKey of 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide?
The InChIKey is YNPJVSIIZLKGIG-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H30N2.2BrH/c1(3-9-19-27-21-11-15-23-13-5-7-17-25(23)27)2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28;;/h5-8,11-18,21-22H,1-4,9-10,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide?
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide has a molecular weight of 530.35 g/mol, XLogP of -0.38, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide is sourced from PubChem (CID 54581375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).