3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide

C24H28BrN — CID 24781686

IUPAC3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
SMILESCc1cc(C)c[n+](CCCCCc2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C24H28N.BrH/c1-20-17-21(2)19-25(18-20)16-8-4-5-9-22-12-14-24(15-13-22)23-10-6-3-7-11-23;/h3,6-7,10-15,17-19H,4-5,8-9,16H2,1-2H3;1H/q+1;/p-1
InChIKeyDKROHSFMDCYJTB-UHFFFAOYSA-M
MW410.40 g/mol
LogP2.67
Rot. Bonds7

About 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide

3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide (PubChem CID 24781686) has the molecular formula C24H28BrN and a molecular weight of 410.40 g/mol. Its IUPAC name is 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
PubChem CID24781686
Molecular FormulaC24H28BrN
Molecular Weight410.40 g/mol
Exact Mass409.14
IUPAC Name3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
SMILESCc1cc(C)c[n+](CCCCCc2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C24H28N.BrH/c1-20-17-21(2)19-25(18-20)16-8-4-5-9-22-12-14-24(15-13-22)23-10-6-3-7-11-23;/h3,6-7,10-15,17-19H,4-5,8-9,16H2,1-2H3;1H/q+1;/p-1
InChIKeyDKROHSFMDCYJTB-UHFFFAOYSA-M
XLogP2.67
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.67
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

4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
1-pentadecyl-4-phenylbenzene
CID 57166115
1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium
CID 69030085
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-hexyl-4-methylbenzene;toluene
CID 173071388
1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
CID 126960257
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide?
The IUPAC name of 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide (CID 24781686) is 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide.
What is the SMILES notation for 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide?
The canonical SMILES for 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide is Cc1cc(C)c[n+](CCCCCc2ccc(-c3ccccc3)cc2)c1.[Br-].
What is the InChIKey of 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide?
The InChIKey is DKROHSFMDCYJTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N.BrH/c1-20-17-21(2)19-25(18-20)16-8-4-5-9-22-12-14-24(15-13-22)23-10-6-3-7-11-23;/h3,6-7,10-15,17-19H,4-5,8-9,16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide?
3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide has a molecular weight of 410.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide is sourced from PubChem (CID 24781686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).