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

C51H75BrN6+2 — CID 24754922

IUPAC1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide
SMILESCN1CCCC1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(C4CCCN4C)c3)cc(CCCCC[n+]3cccc(C4CCCN4C)c3)c2)c1.[Br-]
InChIInChI=1S/C51H75N6.BrH/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;1H/q+3;/p-1
InChIKeyQPYNRZLJFGRVSB-UHFFFAOYSA-M
MW852.11 g/mol
LogP6.09
Rot. Bonds21

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

1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide (PubChem CID 24754922) has the molecular formula C51H75BrN6+2 and a molecular weight of 852.11 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide
PubChem CID24754922
Molecular FormulaC51H75BrN6+2
Molecular Weight852.11 g/mol
Exact Mass850.52
IUPAC Name1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide
SMILESCN1CCCC1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(C4CCCN4C)c3)cc(CCCCC[n+]3cccc(C4CCCN4C)c3)c2)c1.[Br-]
InChIInChI=1S/C51H75N6.BrH/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;1H/q+3;/p-1
InChIKeyQPYNRZLJFGRVSB-UHFFFAOYSA-M
XLogP6.09
TPSA21.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.11
LogP ≤ 56.09
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'}

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Related Compounds

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CID 10003563
1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 162706947
1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10025699
1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
CID 10045781
1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10068396
3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium
CID 70868806
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CID 68744713
3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
CID 59243246
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10934973
1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
CID 11551455
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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide?
The IUPAC name of 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide (CID 24754922) is 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide.
What is the SMILES notation for 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide?
The canonical SMILES for 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide is CN1CCCC1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(C4CCCN4C)c3)cc(CCCCC[n+]3cccc(C4CCCN4C)c3)c2)c1.[Br-].
What is the InChIKey of 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide?
The InChIKey is QPYNRZLJFGRVSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H75N6.BrH/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;1H/q+3;/p-1.
What are the key properties of 1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide?
1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide has a molecular weight of 852.11 g/mol, XLogP of 6.09, 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-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide is sourced from PubChem (CID 24754922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).