4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide

C34H40Br2N4 — CID 11193161

IUPAC4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCCC4)cc3)c2)c1
InChIInChI=1S/C34H40N4.2BrH/c1-3-17-37(18-4-1)33-13-21-35(22-14-33)27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-36-23-15-34(16-24-36)38-19-5-2-6-20-38;;/h7-16,21-26H,1-6,17-20,27-28H2;2*1H/q+2;;/p-2
InChIKeyWWAPMMIEMXMZEG-UHFFFAOYSA-L
MW664.53 g/mol
LogP0.01
Rot. Bonds7

About 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide

4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 11193161) has the molecular formula C34H40Br2N4 and a molecular weight of 664.53 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID11193161
Molecular FormulaC34H40Br2N4
Molecular Weight664.53 g/mol
Exact Mass662.16
IUPAC Name4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCCC4)cc3)c2)c1
InChIInChI=1S/C34H40N4.2BrH/c1-3-17-37(18-4-1)33-13-21-35(22-14-33)27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-36-23-15-34(16-24-36)38-19-5-2-6-20-38;;/h7-16,21-26H,1-6,17-20,27-28H2;2*1H/q+2;;/p-2
InChIKeyWWAPMMIEMXMZEG-UHFFFAOYSA-L
XLogP0.01
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.53
LogP ≤ 50.01
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-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (CID 11193161) is 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCCC4)cc3)c2)c1.
What is the InChIKey of 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is WWAPMMIEMXMZEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H40N4.2BrH/c1-3-17-37(18-4-1)33-13-21-35(22-14-33)27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-36-23-15-34(16-24-36)38-19-5-2-6-20-38;;/h7-16,21-26H,1-6,17-20,27-28H2;2*1H/q+2;;/p-2.
What are the key properties of 4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
4-piperidin-1-yl-1-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 664.53 g/mol, XLogP of 0.01, 7 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-[[3-[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 11193161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).