1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide

C22H20Br2N2 — CID 54580374

IUPAC1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
SMILESC(=C/C[n+]1cccc2ccccc21)\C[n+]1cccc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C22H20N2.2BrH/c1-3-13-21-19(9-1)11-7-17-23(21)15-5-6-16-24-18-8-12-20-10-2-4-14-22(20)24;;/h1-14,17-18H,15-16H2;2*1H/q+2;;/p-2/b6-5+;;
InChIKeyRGWDWYBBLGOKIY-TXOOBNKBSA-L
MW472.22 g/mol
LogP-2.17
Rot. Bonds4

About 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide

1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide (PubChem CID 54580374) has the molecular formula C22H20Br2N2 and a molecular weight of 472.22 g/mol. Its IUPAC name is 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
PubChem CID54580374
Molecular FormulaC22H20Br2N2
Molecular Weight472.22 g/mol
Exact Mass470.00
IUPAC Name1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
SMILESC(=C/C[n+]1cccc2ccccc21)\C[n+]1cccc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C22H20N2.2BrH/c1-3-13-21-19(9-1)11-7-17-23(21)15-5-6-16-24-18-8-12-20-10-2-4-14-22(20)24;;/h1-14,17-18H,15-16H2;2*1H/q+2;;/p-2/b6-5+;;
InChIKeyRGWDWYBBLGOKIY-TXOOBNKBSA-L
XLogP-2.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.22
LogP ≤ 5-2.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
CID 13422438
CID 13422438
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
1-(2,3-dichloropropyl)quinolin-1-ium
CID 3284272
1-(2-chloroethyl)quinolin-1-ium perchlorate
CID 44887346
1-[(2R)-2,3-dibromopropyl]quinolin-1-ium
CID 2308916
1-(2,3-dibromopropyl)quinolin-1-ium
CID 4289107
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
CID 72721562
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
CID 72724908
2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
CID 139742709

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide?
The IUPAC name of 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide (CID 54580374) is 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide.
What is the SMILES notation for 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide?
The canonical SMILES for 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide is C(=C/C[n+]1cccc2ccccc21)\C[n+]1cccc2ccccc21.[Br-].[Br-].
What is the InChIKey of 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide?
The InChIKey is RGWDWYBBLGOKIY-TXOOBNKBSA-L. The full InChI is InChI=1S/C22H20N2.2BrH/c1-3-13-21-19(9-1)11-7-17-23(21)15-5-6-16-24-18-8-12-20-10-2-4-14-22(20)24;;/h1-14,17-18H,15-16H2;2*1H/q+2;;/p-2/b6-5+;;.
What are the key properties of 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide?
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide has a molecular weight of 472.22 g/mol, XLogP of -2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide is sourced from PubChem (CID 54580374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).