4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

C28H36Br2N4 — CID 11238662

IUPAC4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H36N4.2BrH/c1-3-15-31(16-4-1)27-11-19-29(20-12-27)23-25-7-9-26(10-8-25)24-30-21-13-28(14-22-30)32-17-5-2-6-18-32;;/h7-14,19-22H,1-6,15-18,23-24H2;2*1H/q+2;;/p-2
InChIKeyVEBHCDGTGOUFGQ-UHFFFAOYSA-L
MW588.43 g/mol
LogP-1.65
Rot. Bonds6

About 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 11238662) has the molecular formula C28H36Br2N4 and a molecular weight of 588.43 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID11238662
Molecular FormulaC28H36Br2N4
Molecular Weight588.43 g/mol
Exact Mass586.13
IUPAC Name4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H36N4.2BrH/c1-3-15-31(16-4-1)27-11-19-29(20-12-27)23-25-7-9-26(10-8-25)24-30-21-13-28(14-22-30)32-17-5-2-6-18-32;;/h7-14,19-22H,1-6,15-18,23-24H2;2*1H/q+2;;/p-2
InChIKeyVEBHCDGTGOUFGQ-UHFFFAOYSA-L
XLogP-1.65
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.43
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (CID 11238662) is 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is VEBHCDGTGOUFGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36N4.2BrH/c1-3-15-31(16-4-1)27-11-19-29(20-12-27)23-25-7-9-26(10-8-25)24-30-21-13-28(14-22-30)32-17-5-2-6-18-32;;/h7-14,19-22H,1-6,15-18,23-24H2;2*1H/q+2;;/p-2.
What are the key properties of 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 588.43 g/mol, XLogP of -1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 11238662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).