1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide

C39H54Br3N3 — CID 23729472

IUPAC1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide
SMILESCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(C)c3)cc(CCCCC[n+]3cccc(C)c3)c2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C39H54N3.3BrH/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42;;;/h13-18,25-33H,4-12,19-24H2,1-3H3;3*1H/q+3;;;/p-3
InChIKeyFXHSFZFZFYPDGW-UHFFFAOYSA-K
MW804.59 g/mol
LogP-1.27
Rot. Bonds18

About 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide

1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide (PubChem CID 23729472) has the molecular formula C39H54Br3N3 and a molecular weight of 804.59 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide.

Molecular Properties

Compound Name1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide
PubChem CID23729472
Molecular FormulaC39H54Br3N3
Molecular Weight804.59 g/mol
Exact Mass801.19
IUPAC Name1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide
SMILESCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(C)c3)cc(CCCCC[n+]3cccc(C)c3)c2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C39H54N3.3BrH/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42;;;/h13-18,25-33H,4-12,19-24H2,1-3H3;3*1H/q+3;;;/p-3
InChIKeyFXHSFZFZFYPDGW-UHFFFAOYSA-K
XLogP-1.27
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.59
LogP ≤ 5-1.27
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'}

Analyze 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide with MolForge

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Related Compounds

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CID 161313
Benzylviologen
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Anabasamine hydrochloride
CID 438950
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
1-methyl-4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium
CID 5758582
1,11-Di(1-Pyridiniumyl)Undecane With Dibromide Ions
CID 11351920
1-(10-Quinolin-1-ium-1-yldecyl)quinolin-1-ium dibromide
CID 44423479
1,1'-Diheptyl-4,4'-bipyridinium
CID 80263
1,1'-((Butane-1,4-diylbis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium) bromide
CID 52952144
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
N,N'-4-Xylylenebis(pyridinium)
CID 3036637

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide?
The IUPAC name of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide (CID 23729472) is 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide?
The canonical SMILES for 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide is Cc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(C)c3)cc(CCCCC[n+]3cccc(C)c3)c2)c1.[Br-].[Br-].[Br-].
What is the InChIKey of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide?
The InChIKey is FXHSFZFZFYPDGW-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H54N3.3BrH/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42;;;/h13-18,25-33H,4-12,19-24H2,1-3H3;3*1H/q+3;;;/p-3.
What are the key properties of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide?
1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide has a molecular weight of 804.59 g/mol, XLogP of -1.27, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide is sourced from PubChem (CID 23729472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).