2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide

C43H56Br2N2O — CID 71377116

IUPAC2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide
SMILESCCCCCCCCCC[n+]1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4cc[n+](CCCCCCCCCC)cc4)ccc2-3)cc1.[Br-].[Br-]
InChIInChI=1S/C43H56N2O.2BrH/c1-3-5-7-9-11-13-15-17-27-44-29-23-35(24-30-44)37-19-21-39-40-22-20-38(34-42(40)43(46)41(39)33-37)36-25-31-45(32-26-36)28-18-16-14-12-10-8-6-4-2;;/h19-26,29-34H,3-18,27-28H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyQGRVXIUFTXSQMM-UHFFFAOYSA-L
MW776.74 g/mol
LogP5.10
Rot. Bonds20

About 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide

2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide (PubChem CID 71377116) has the molecular formula C43H56Br2N2O and a molecular weight of 776.74 g/mol. Its IUPAC name is 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide.

Molecular Properties

Compound Name2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide
PubChem CID71377116
Molecular FormulaC43H56Br2N2O
Molecular Weight776.74 g/mol
Exact Mass774.28
IUPAC Name2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide
SMILESCCCCCCCCCC[n+]1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4cc[n+](CCCCCCCCCC)cc4)ccc2-3)cc1.[Br-].[Br-]
InChIInChI=1S/C43H56N2O.2BrH/c1-3-5-7-9-11-13-15-17-27-44-29-23-35(24-30-44)37-19-21-39-40-22-20-38(34-42(40)43(46)41(39)33-37)36-25-31-45(32-26-36)28-18-16-14-12-10-8-6-4-2;;/h19-26,29-34H,3-18,27-28H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyQGRVXIUFTXSQMM-UHFFFAOYSA-L
XLogP5.10
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.74
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide?
The IUPAC name of 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide (CID 71377116) is 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide.
What is the SMILES notation for 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide?
The canonical SMILES for 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide is CCCCCCCCCC[n+]1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4cc[n+](CCCCCCCCCC)cc4)ccc2-3)cc1.[Br-].[Br-].
What is the InChIKey of 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide?
The InChIKey is QGRVXIUFTXSQMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H56N2O.2BrH/c1-3-5-7-9-11-13-15-17-27-44-29-23-35(24-30-44)37-19-21-39-40-22-20-38(34-42(40)43(46)41(39)33-37)36-25-31-45(32-26-36)28-18-16-14-12-10-8-6-4-2;;/h19-26,29-34H,3-18,27-28H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide?
2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide has a molecular weight of 776.74 g/mol, XLogP of 5.10, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(1-decylpyridin-1-ium-4-yl)fluoren-9-one dibromide is sourced from PubChem (CID 71377116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).