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

C34H40Br2N4 — CID 11158130

IUPAC4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIInChI=1S/C34H40N4.2BrH/c1-3-19-37(20-4-1)33-15-23-35(24-16-33)27-29-7-11-31(12-8-29)32-13-9-30(10-14-32)28-36-25-17-34(18-26-36)38-21-5-2-6-22-38;;/h7-18,23-26H,1-6,19-22,27-28H2;2*1H/q+2;;/p-2
InChIKeyCOPHMLPTMRNPRB-UHFFFAOYSA-L
MW664.53 g/mol
LogP0.01
Rot. Bonds7

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

4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 11158130) has the molecular formula C34H40Br2N4 and a molecular weight of 664.53 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID11158130
Molecular FormulaC34H40Br2N4
Molecular Weight664.53 g/mol
Exact Mass662.16
IUPAC Name4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIInChI=1S/C34H40N4.2BrH/c1-3-19-37(20-4-1)33-15-23-35(24-16-33)27-29-7-11-31(12-8-29)32-13-9-30(10-14-32)28-36-25-17-34(18-26-36)38-21-5-2-6-22-38;;/h7-18,23-26H,1-6,19-22,27-28H2;2*1H/q+2;;/p-2
InChIKeyCOPHMLPTMRNPRB-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[[4-[4-[(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-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (CID 11158130) is 4-piperidin-1-yl-1-[[4-[4-[(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-[[4-[4-[(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-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is COPHMLPTMRNPRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H40N4.2BrH/c1-3-19-37(20-4-1)33-15-23-35(24-16-33)27-29-7-11-31(12-8-29)32-13-9-30(10-14-32)28-36-25-17-34(18-26-36)38-21-5-2-6-22-38;;/h7-18,23-26H,1-6,19-22,27-28H2;2*1H/q+2;;/p-2.
What are the key properties of 4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
4-piperidin-1-yl-1-[[4-[4-[(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-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 11158130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).