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

C36H52Br2N4 — CID 24755212

IUPAC3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C36H52N4.2BrH/c1-37-23-13-21-35(37)33-19-11-27-39(29-33)25-9-3-5-15-31-17-7-8-18-32(31)16-6-4-10-26-40-28-12-20-34(30-40)36-22-14-24-38(36)2;;/h7-8,11-12,17-20,27-30,35-36H,3-6,9-10,13-16,21-26H2,1-2H3;2*1H/q+2;;/p-2/t35-,36-;;/m0../s1
InChIKeyPMFUIQOATHBBPQ-ZHHFVJILSA-L
MW700.65 g/mol
LogP0.63
Rot. Bonds14

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

3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide (PubChem CID 24755212) has the molecular formula C36H52Br2N4 and a molecular weight of 700.65 g/mol. Its IUPAC name is 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide
PubChem CID24755212
Molecular FormulaC36H52Br2N4
Molecular Weight700.65 g/mol
Exact Mass698.26
IUPAC Name3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C36H52N4.2BrH/c1-37-23-13-21-35(37)33-19-11-27-39(29-33)25-9-3-5-15-31-17-7-8-18-32(31)16-6-4-10-26-40-28-12-20-34(30-40)36-22-14-24-38(36)2;;/h7-8,11-12,17-20,27-30,35-36H,3-6,9-10,13-16,21-26H2,1-2H3;2*1H/q+2;;/p-2/t35-,36-;;/m0../s1
InChIKeyPMFUIQOATHBBPQ-ZHHFVJILSA-L
XLogP0.63
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.65
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide (CID 24755212) is 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide.
What is the SMILES notation for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The canonical SMILES for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide is CN1CCC[C@H]1c1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-].
What is the InChIKey of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The InChIKey is PMFUIQOATHBBPQ-ZHHFVJILSA-L. The full InChI is InChI=1S/C36H52N4.2BrH/c1-37-23-13-21-35(37)33-19-11-27-39(29-33)25-9-3-5-15-31-17-7-8-18-32(31)16-6-4-10-26-40-28-12-20-34(30-40)36-22-14-24-38(36)2;;/h7-8,11-12,17-20,27-30,35-36H,3-6,9-10,13-16,21-26H2,1-2H3;2*1H/q+2;;/p-2/t35-,36-;;/m0../s1.
What are the key properties of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide has a molecular weight of 700.65 g/mol, XLogP of 0.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2-[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium dibromide is sourced from PubChem (CID 24755212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).