1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide

C51H75Br3N6 — CID 23729213

IUPAC1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C51H75N6.3BrH/c1-52-28-16-25-49(52)46-22-13-34-55(40-46)31-10-4-7-19-43-37-44(20-8-5-11-32-56-35-14-23-47(41-56)50-26-17-29-53(50)2)39-45(38-43)21-9-6-12-33-57-36-15-24-48(42-57)51-27-18-30-54(51)3;;;/h13-15,22-24,34-42,49-51H,4-12,16-21,25-33H2,1-3H3;3*1H/q+3;;;/p-3/t49-,50-,51-;;;/m0.../s1
InChIKeyYIOSDCQKZIEICO-YLKZKHIWSA-K
MW1011.91 g/mol
LogP0.10
Rot. Bonds21

About 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide

1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide (PubChem CID 23729213) has the molecular formula C51H75Br3N6 and a molecular weight of 1011.91 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide.

Molecular Properties

Compound Name1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide
PubChem CID23729213
Molecular FormulaC51H75Br3N6
Molecular Weight1011.91 g/mol
Exact Mass1008.36
IUPAC Name1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C51H75N6.3BrH/c1-52-28-16-25-49(52)46-22-13-34-55(40-46)31-10-4-7-19-43-37-44(20-8-5-11-32-56-35-14-23-47(41-56)50-26-17-29-53(50)2)39-45(38-43)21-9-6-12-33-57-36-15-24-48(42-57)51-27-18-30-54(51)3;;;/h13-15,22-24,34-42,49-51H,4-12,16-21,25-33H2,1-3H3;3*1H/q+3;;;/p-3/t49-,50-,51-;;;/m0.../s1
InChIKeyYIOSDCQKZIEICO-YLKZKHIWSA-K
XLogP0.10
TPSA21.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001011.91
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide?
The IUPAC name of 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide (CID 23729213) is 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide?
The canonical SMILES for 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide is CN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.[Br-].[Br-].[Br-].
What is the InChIKey of 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide?
The InChIKey is YIOSDCQKZIEICO-YLKZKHIWSA-K. The full InChI is InChI=1S/C51H75N6.3BrH/c1-52-28-16-25-49(52)46-22-13-34-55(40-46)31-10-4-7-19-43-37-44(20-8-5-11-32-56-35-14-23-47(41-56)50-26-17-29-53(50)2)39-45(38-43)21-9-6-12-33-57-36-15-24-48(42-57)51-27-18-30-54(51)3;;;/h13-15,22-24,34-42,49-51H,4-12,16-21,25-33H2,1-3H3;3*1H/q+3;;;/p-3/t49-,50-,51-;;;/m0.../s1.
What are the key properties of 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide?
1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide has a molecular weight of 1011.91 g/mol, XLogP of 0.10, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium tribromide is sourced from PubChem (CID 23729213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).